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Academic literature on the topic 'SILICO STUDIES'

Author: Grafiati
Published: 11 September 2023

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Journal articles on the topic "SILICO STUDIES"

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Semenyuta, I. V., O. P. Trokhimenko, I. V. Dziublyk, S. O. Soloviov, V. V. Trokhymchuk, O. L. Bororova, D. M. Hodyna, M. P. Smetiukh, O. K. Yakovenko, and L. О. Metelytsia. "Decamethoxin virucidal activity: in vitro and in silico studies." Ukrainian Biochemical Journal 94, no. 3 (October 4, 2022): 81–91. http://dx.doi.org/10.15407/ubj94.03.081.

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The data on the representative of decamethoxin short-term action on infectious bronchitis virus (IBV) strain H120 used as a human-safe model of SARS-CoV-2 virus are presented. The viral activity was estimated with the use of inverted microscope PrimoVert (Germany) by destructive effect on BHK21 fibroblastic cell line. In vitro results demonstrated that decamethoxin (100 μg/ml) completely inactivated IBV coronavirus strain at exposure of 30 sec and more. At the lowest decamethoxin exposure of 10 sec the antiseptic virucidal activity was 33% and 36% of control at 24 and 48 h of cultivation respectively. Molecular docking analysis indicated the significant similarity of IBV and SARS-CoV-2 main protease (Mpro) structure. Docking studies of decamethoxin interaction with IBV Mpro and SARS-CoV-2 Mpro active centers demonstrated the ligand-protein complexes formation with the estimated binding energy of -8.6, -8.4 kcal/mol and key amino acid residues ASN26, GLY141, GLU187, GLU164, THR24, THR25, ASN142, GLY143, CYS145, HIS164 and GLU166. Keywords: decamethoxin, IBV strain H120, main protease, mole­cular docking, QAC, SARS-COV-2, virucidal activity
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Ramakrishnan, Gautham Subramaniam, Manali Mukund Kamath, and Vidya Niranjan. "Increasing Microbial Biofuel Production by In-silico Comparative Genomic Studies." International Journal of Bioscience, Biochemistry and Bioinformatics 4, no. 5 (2014): 386–90. http://dx.doi.org/10.7763/ijbbb.2014.v4.375.

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de Brevern, Alexandre, Ludovic Autin, Yves Colin, Olivier Bertrand, and Catherine Etchebest. "In Silico Studies on DARC." Infectious Disorders - Drug Targets 9, no. 3 (June 1, 2009): 289–303. http://dx.doi.org/10.2174/1871526510909030289.

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Mekapothula, Subbareddy, A. D. Dinga Wonanke, Matthew A. Addicoat, John D. Wallis, David J. Boocock, and Gareth W. V. Cave. "A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined in silico and experimental approach." New Journal of Chemistry 45, no. 1 (2021): 141–46. http://dx.doi.org/10.1039/d0nj03555f.

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The chromatographic separation of proteomic standards via a silica immobilized pillararene cavitand has been designed in silico using host–guest binding energy studies and realized experimentally to selectively interact with peptides.
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Ekerendu, Effiong E., Uchechukwu C. Okoro, Cosmas C. Eze, David S. Khanye, Kingsley O. Omeje, Narendra K. Mishra, and David I. Ugwu. "Novel Cholinesterase Inhibitors: Synthesis, in silico and in vitro Studies." Asian Journal of Chemistry 35, no. 7 (2023): 1683–91. http://dx.doi.org/10.14233/ajchem.2023.27588.

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The synthesis of new functionalized linear diaza and triaza phenothiazine and phenoxazines and their in silico and in vitro anti-Alzheimer activity is reported. Fifteen new amide derivatives (8-11 & 13-24) were synthesized by the reactions of phenothiazines/phenoxazine (6 or 12) and various aliphatic and aromatic primary amides (7) in the presence of nickel catalyst and anhydrous potassium carbonate under nitrogen atmosphere. The FTIR, 1H NMR, 13C NMR and HR-MS spectra of the synthesized compounds were in agreement with the assigned structures. All the 15 new derivatives were screened for their in silico and in vitro anti-Alzheimer’s activity using the inhibition of acetylcholinesterase and butyrylcholinesterase. The results of the in silico experiment showed that most of the synthesized derivatives had good binding energies, binding interaction and bond distances. The most active derivatives in the in silico studies was compounds 18 (-12.5 and -11.5 kcal/mol) against acetylcholinesterase and butyrylcholinesterase, respectively. In addition, compound 18 had the best in vitro inhibitory activity against acetylcholinesterase and butyrylcholinesterase (99.37% and 82.35%). The results of in silico experiment were greatly in agreement with the results of in vitro studies. The structure-activity relationship studies revealed that the phenothiazine derivatives had better in silico and in vitro activities. Furthermore, 2-substitutted phenothiazines had better activity than the unsubstituted phenothiazines. The synthesized compounds showed promising in silico and in vitro activities against acetylcholinesterase and butyrylcholinesterase and as such could be further developed for the treatment of Alzheimer’s disease.
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Sanchez-Flores, Alejandro. "A 'clap' for in silico studies." Nature Reviews Microbiology 9, no. 1 (December 16, 2010): 7. http://dx.doi.org/10.1038/nrmicro2496.

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Rimola, Albert, Mariona Sodupe, and Piero Ugliengo. "Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies." Life 9, no. 1 (January 17, 2019): 10. http://dx.doi.org/10.3390/life9010010.

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There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. The hurdle of an overly diluted primordial soup occurring in the free ocean may have been overcome by the adsorption and concentration of relevant molecules on the surface of abundant minerals at the sea shore. Specific organic–mineral interactions could, at the same time, organize adsorbed molecules in well-defined orientations and activate them toward chemical reactions, bringing to an increase in chemical complexity. As experimental approaches cannot easily provide details at atomic resolution, the role of in silico computer simulations may fill that gap by providing structures and reactive energy profiles at the organic–mineral interface regions. Accordingly, numerous computational studies devoted to prebiotic chemical evolution induced by organic–mineral interactions have been proposed. The present article aims at reviewing recent in silico works, mainly focusing on prebiotic processes occurring on the mineral surfaces of clays, iron sulfides, titanium dioxide, and silica and silicates simulated through quantum mechanical methods based on the density functional theory (DFT). The DFT is the most accurate way in which chemists may address the behavior of the molecular world through large models mimicking chemical complexity. A perspective on possible future scenarios of research using in silico techniques is finally proposed.
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Saldanha, Leonor, Ülo Langel, and Nuno Vale. "In Silico Studies to Support Vaccine Development." Pharmaceutics 15, no. 2 (February 15, 2023): 654. http://dx.doi.org/10.3390/pharmaceutics15020654.

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The progress that has been made in computer science positioned in silico studies as an important and well-recognized methodology in the drug discovery and development process. It has numerous advantages in terms of costs and also plays a huge impact on the way the research is conducted since it can limit the use of animal models leading to more sustainable research. Currently, human trials are already being partly replaced by in silico trials. EMA and FDA are both endorsing these studies and have been providing webinars and guidance to support them. For instance, PBPK modeling studies are being used to gather data on drug interactions with other drugs and are also being used to support clinical and regulatory requirements for the pediatric population, pregnant women, and personalized medicine. This trend evokes the need to understand the role of in silico studies in vaccines, considering the importance that these products achieved during the pandemic and their promising hope in oncology. Vaccines are safer than other current oncology treatments. There is a huge variety of strategies for developing a cancer vaccine, and some of the points that should be considered when designing the vaccine technology are the following: delivery platforms (peptides, lipid-based carriers, polymers, dendritic cells, viral vectors, etc.), adjuvants (to boost and promote inflammation at the delivery site, facilitating immune cell recruitment and activation), choice of the targeted antigen, the timing of vaccination, the manipulation of the tumor environment, and the combination with other treatments that might cause additive or even synergistic anti-tumor effects. These and many other points should be put together to outline the best vaccine design. The aim of this article is to perform a review and comprehensive analysis of the role of in silico studies to support the development of and design of vaccines in the field of oncology and infectious diseases. The authors intend to perform a literature review of all the studies that have been conducted so far in preparing in silico models and methods to support the development of vaccines. From this point, it was possible to conclude that there are few in silico studies on vaccines. Despite this, an overview of how the existing work could support the design of vaccines is described.
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Vasil Lyubenov, Kanistov. "Results of the Application of Pharmacological in Silico Base Structures in Studies of Endothelioprotective Properties of Drugs for The Treatment of Coronavirus Infection (Covid-19)." Pharmacy and Drug Development 1, no. 2 (December 8, 2022): 01–05. http://dx.doi.org/10.58489/2836-2322/008.

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Purpose. Identifying the results of the application in silico of the basic structures, in the study of the endothelial proprotective properties of drugs for the treatment of coronavirus infection (COVID-19), affecting the pharmacological targets of the cardiovascular system (CVS). The article is aimed at researchers in the field of theoretical and experimental pharmacology and medicine. Materials and methods. We accept the physico-mathematical model "damper-spring" as a theoretical and experimental justification for the development of methods for mathematical modeling in silico of basic structures, for studying the endothelioprotective properties of drugs. We introduce theoretical and experimental development in silico of basic structures in the study of endothelioprotective properties of drugs for the treatment of coronavirus infection (COVID-19). Outcomes. Established by the experimental pathway influence of endothelial function and values of cost in silico coefficients and
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Gomes, Andréia Patricia, Brenda Silveira Valles Moreira, Felipe José Dutra Dias, Victor Hiroshi Bastos Inoue, Gabriel Vita Silva Franco, Daniela De Souza Gomes, Alcione De Paiva Oliveira, et al. "Plasmodium Falciparum Infection: In Silico Preliminary Studies." Abakós 5, no. 1 (November 29, 2016): 63. http://dx.doi.org/10.5752/p.2316-9451.2016v5n1p63.

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<div class="page" title="Page 3"><div class="layoutArea"><div class="column"><p><span>Malaria is an infectious disease of great impact in terms of public health, given the number of people affected and subjected to the risk of illness. Protozoa of the genus Plasmodium cause it and five species can infect humans: </span><em>Plasmodium falciparum</em><span>, </span><em>Plasmodium vivax</em><span>, </span><em>Plasmodium ovale</em><span>, </span><em>Plasmodium malariae </em><span>and </span><em>Plasmodium knowlesi</em><span>; the first is able to produce the most severe cases of the disease. Despite its clinical and epidemiological relevance and investigations in development – targeted at different aspects of the interaction between humans and </span><em>Plasmodium </em><span>protozoa of the genus – there remains many questions about different aspects of the malaria pathophysiology. To study such gaps, interdisciplinary strategies can be pursed, which involve biology, medicine an computer science, as part of the trial </span><span>in silico</span><span>. Such approach provides agility, low cost and does not imply ethical issues that permeate the experiments </span><em>in vitro </em><span>and </span><em>in vivo</em><span>. Based on these considerations, this article presents preliminary results of a computational model of the interaction between </span><em>P. falciparum </em><span>and erythrocytes, implemented in </span><em>AutoSimmune </em><span>system. The results obtained show that the system is able to simulate the host cells infection process by protozoan with similarities with the biological reality. </span></p></div></div></div>
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Dissertations / Theses on the topic "SILICO STUDIES"

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ROCCO, A. GUERINI. "IN SILICO STUDIES ON MODELS OF SYNTHETIC HDL." Doctoral thesis, Università degli Studi di Milano, 2008. http://hdl.handle.net/2434/51223.

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The major protein components of high-density lipoproteins (HDL) are apolipoprotein (apo) A-I and apoA-II. Sixty-three different mutations of apoA-I are known. Among them, apoA-IMilano (IM) and apoA-IParis (IP) are characterized by an R-C substitution, leading to the formation of disulfide-linked homodimers and of heterodimers with apoA-II. From observations in humans and in animal models apoA-IM and apoA-IP behave as molecules with an intrinsic antiatherogenic activity. No experimental structure at atomic resolution of lipid-bound apoA-I is available. In this thesis I present four molecular models of synthetic HDL containing a lipidic core of palmitoyloleoyl- phosphatidylcholine and either two molecules of wild type apoA-I, or one apoA-IM homodimer, or one apoA-IP homodimer, or two molecules of apoA-IM–apoA-II heterodimer. On all the systems I computed molecular dynamics simulations to obtain reliable data about the behavior of apoA-I in a lipidic environment and to sharpen the understanding of its molecular functions in regulating cholesterol homeostasis. In all the four models of s- HDL the increase with time in the number of favorable interactions between apoA-I and phospholipids was the driving force for the structural reorganization and stabilization of s-HDL. I found a strong correspondence between computed and experimental properties, which supports the reliability of my results.
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Rücker, Pia Maria [Verfasser], and Heinrich [Akademischer Betreuer] Sticht. "In silico Studies of Viral Proteins : Structure, Design, and Dynamics = In-silico-Studien viraler Proteine / Pia Maria Rücker. Betreuer: Heinrich Sticht." Erlangen : Universitätsbibliothek der Universität Erlangen-Nürnberg, 2012. http://d-nb.info/1019250631/34.

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Canbäck, Björn. "In silico Studies of Early Eukaryotic Evolution." Doctoral thesis, Uppsala universitet, Evolutionsbiologi, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3075.

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A question of great interest in evolutionary biology is how and why the eukaryotic cell evolved. Several hypotheses have been proposed, ranging from an early emergence of a primitive eukaryotic cell, to various fusion models like the hydrogen hypothesis. Within this context, relevant bacterial gene families and genomes are examined in this thesis. The mitochondrion, the energy producing organelle in the eukaryotic cell, is generally believed to be of α-proteobacterial descent. To learn more about mitochondrial evolution, and therefore eukaryotic evolution, the genomes of the α-proteobacteria Bartonella henselae and Bartonella quintana were sequenced. Software was developed and used in the annotation of these genomes. Several gene products of nuclear-encoded genes are exported to the mitochondrion. Many of these genes are thought to originate from the emerging organelle. An analysis of the more than 400 genes encoding proteins targeted to the yeast mitochondrion indicates that one set of genes originated from the bacterial symbiont, while the eukaryotic host contributed another. Thus, the mitochondrial proteome has a dual origin. The hydrogen hypothesis postulates that the glycolytic genes belong to the group of genes that were transferred from symbiont to host. These genes are thoroughly analysed from a phylogenetic perspective. Contrary to the predictions of the hydrogen hypothesis, the results provide no support for a close relationship between nuclear genes encoding glycolytic enzymes and their α-proteobacterial homologs. In general, it is thought that intensive gene transfers may limit our ability to reconstruct gene and species evolution, especially among microbes. A phylogenetic analysis of a large cohort of genes from the AT-rich genome of the γ-proteobacterium Buchnera aphidicola (Sg) resulted in a high fraction of atypical tree topologies, previously interpreted as horizontal gene transfers. By applying methods that accommodate for asymmetric nucleotide substitutions, it is shown that many well-supported gene topologies are drastically altered, so that they now agree with the rRNA topology. The conclusion is that atypical topologies may not necessarily be evidence for horizontal gene transfers.
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Cascone, Sara. "In silico and in vitro models in pharmacokinetic studies." Doctoral thesis, Universita degli studi di Salerno, 2015. http://hdl.handle.net/10556/2026.

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2011 - 2012
One of the aims of the thesis was to design and realize an in vitro device able to reproduce the gastrointestinal behavior. To reproduce the temperature and pH history an USP apparatus II coupled with a control system was used. The temperature was kept constant using the USP apparatus, a pH probe was inserted in the dissolution medium to measure the pH. The measured pH was compared (by a software) with a set point. Proportionally at the mean error, a quantity of an acidic or basic solution was inserted, by pumps, in the dissolution medium adjusting the pH at the desired value. Using the real pH history of the gastrointestinal tract, which provide a decrease in the pH value from 4.8 to about 2.0 during the first two hours of dissolution, and then an increase to 6.8, the release pattern from tablets was evaluated. The release patterns of these tablets obtained with the new device were compared with those obtained using the conventional method (which provides a pH 1 during the first two hours of dissolution, and then the neutralization at pH 6.8) and it was found that the drug released during the first two hours was higher in the case in which the real pH history was reproduced. This is due to the fact that the higher pH in the first stage damages the coating of the tablet. Once the chemical and thermal conditions were reproduced, the reproduction of the transport across the intestinal membrane was faced. An high throughput device which is able to reproduce continuously the exchange between the compartments has been necessary. The USP apparatus was equipped with a device composed by an hollow filter (which simulate the intestinal wall) and two pumps for the fluids simulating the intestinal content and the circulatory system surrounding the gastrointestinal tract content. The fluids enter in contact in the filter and the fluid rich in drug content (that simulates the intestinal content) gives the drug to the fluid poor in drug (simulating the blood content). The release patterns obtained by the use of this device were studied and compared with those obtained following the conventional dissolution method. Moreover these release patterns obtained using the real pH evolution were coupled with the effect of mass exchange and compared with those obtained using the conventional methods. The results showed that the effect of the real history of pH is higher in the first stage of dissolution, than the effect of the mass exchange is dominant. The reproduction of the mechanical history of the stomach is than faced. The peristaltic waves were reproduced using a lattice bag (elastic and compressible) connected to a camshaft which, with its rotation ensured the contraction of the bag. The bag was shrunk by connectors and the right position was ensured by guides. Changing the rotation speed of the shaft, the frequency of the contractions could be adjusted. The release pattern of a commercial tablet in the new device was evaluated and compared with the conventional one. The results showed that the non-perfect mixing of the stomach was satisfactory reproduced and this lead to a release pattern completely different. Moreover, the effect of the frequency of the contractions on the release pattern was evaluated. Second, but not secondary, aim of the thesis was to develop an in silico model (physiologically based) which is able to simulate the plasma concentration of drugs. The model is composed by seven compartments, which simulate the human organ, tissue, or a group of them. The compartments are interconnected between them and seven differential equations (with their initial conditions) describe their behavior. Once the parameter are obtained (by fitting or in literature), using an in vitro release pattern, the model is able to simulate the concentrations in all the compartments, including the plasma compartment. The plasma concentration are simulated both in the case in which the new release pattern (with the real pH history) is used as input, and the case in which the conventional one is used. The results show that in the real case the plasma concentration is very different both in value and in shape than the expected. The model then was used to simulate the fate of several molecules simultaneously in the human body (i.e. if a racemic mixture is administered or if the drug is metabolized to another molecule). The system of differential equations is expanded to describe the fate of each molecule. Then, the physiological parameters, such as gender and age, were integrated in the model; in this way, the dependence of the model parameter on the physiological parameter was evaluated. Finally, the gastrointestinal concentration simulated with the in silico model was successfully compared with the drug concentration measured with the in vitro model. It could be concluded that the combined approach which uses the in vitro and the in silico models is a powerful tool in the pharmacokinetic studies. [edited by Author]
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Börjesson, Anders. "In silico studies of carbon nano tubes and metal clusters." Doctoral thesis, Högskolan i Borås, Institutionen Ingenjörshögskolan, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:hb:diva-3565.

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Carbon nanotubes have been envisioned to become a very important material in various applications. This is due to the unique properties of carbon nanotubes which can be exploited in applications on length scales spanning from the nano world to our macroscopic world. For example, the electronic properties of carbon nanotubes makes them utterly suitable for nano electronics while the strength of them makes them suitable for reinforcements in plastics. Both of these applications do however require... mer the ability for systematic production of carbon nanotubes with certain properties. This is called selective carbon nanotube growth and today this has not been achieved with total success. In the work presented in the thesis several different computational methods have been applied in our contribution to the systematic search for selective carbon nanotube growth. Put in a context of previous knowledge about carbon nanotube growth our results provide valuable clues to which parameters that control the carbon nanotube growth. In association with the latest results we even dare to, with all modesty, speculate about a plausible control mechanism. The studies presented in the thesis addressed different stages of carbon nanotube growth, spanning from the properties affecting the initiation of the growth to the parameters affecting the termination of the growth. In some more detail this included studies of the melting temperatures of nanoscaled metal clusters. The expected size dependence of the melting temperatures was confirmed and the melting temperatures of clusters on substrates were seen to depend both on the material and shape of the surface. As this constitute the premises prior to the carbon nanotube growth it was followed by studies of the interaction between carbon nanotubes and metal clusters of different size and constitution. This was done using different computational methods and at different temperatures. It soon became apparent that the clusters adapted to the carbon nanotube and not vice versa. This held true irrespectively of the constitution of the cluster, that is for both pure metal and metal carbide. It was also seen that there exist a minimum cluster size that prevent the carbon nanotube end from closing. Closure of the carbon nanotube end is likely to lead to the termination of the growth which lead to studies of other reasons for growth termination, e.g., Ostwald ripening of the catalyst particles. This was investigated with the result that the rate of the Ostwald ripening may depend on both the chirality and diameter of the carbon nanotubes. It is suggested that this may provide some answers to the controlled growth of carbon nanotubes.

Disputationen sker fredagen den 3 december 2010, kl. 10:15, Kollektorn, Kemivägen 9

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Noailly, Jérôme. "Model developments for in silico studies of the lumbar spine biomechanics." Doctoral thesis, Universitat Politècnica de Catalunya, 2009. http://hdl.handle.net/10803/6067.

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La present tesi investiga l'ús de la modelització amb elements finits per a l'estudi de la biomecànica lumbar per a l'avaluació clínica. Els estudis bibliogràfics del capítol 1 mostren relacions funcionals clares entre les forces externes i les estructures i formes del teixit lumbar. Els estudis clínics demostraren que independentment del seu origen, el dolor lumbar pot veure's empitjorat per sobrecàrregues dels teixits. Les mesures experimentals són insuficients per descriure la distribució de càrrega entre els diferents teixits lumbars, és així que s'han utilitzat models d'elements finits. No obstant, la fiabilitat dels models a l'hora de predir les càrregues locals en els teixits no ha estat demostrada, essent aquest un dels objectes d'estudi.

En el Capítol 2 s'elaborà un model bisegment de la columna lumbar. El model inicial es completà incloent el còrtex vertebral, una definició complerta de les juntes sinovials, les plaques terminals de cartílag i una descripció millorada de l'estructura de l'anell. Es van simular càrregues simplificades per als estudis in vitro per calcular les distribucions de tensions, deformacions i energia. El model bisegment és vàlid per interpretar les distribucions de càrrega funcionals a L3-L5 en el cas d'estructures conegudes de teixit, però el conjunt de la geometria L3-L5 necessitava ser millorat.

Així al Capítol 3 es creà un model geomètric bisegment precís de L3-L5. El nou model incloïa les corregides: dimensions i formes, alçades de disc, localitzacions del nucli, formes posteriors de l'os, i distribució dels lligaments. Després de comparar a nivell biomecànic l'antiga geometria amb la nova, els resultats mostraren que els rols relatius dels teixits modelats depenen de la geometria. En general, les distribucions de càrrega predites eren més fisiològiques en el nou model. En canvi, ambdós models, reprodueixen rangs experimentals de moviment, així doncs la seva validació hauria de tenir en compte les transferències de càrrega locals.

El Capítol 4 es centra en la variabilitat dels angles creuats del col·lagen de l'anell. Es crearen quatre models bisegment amb organitzacions d'anell fibrós basats en la bibliografia comparant-se sota diverses càrregues. A més es proposà un paràmetre d'estabilització de l'anell per analogia a un tub de parets gruixudes. La biomecànica del model depenia en gran mesura de l'organització de l'anell fibrós, però el paràmetre d'estabilització era soviet contradictori amb les tensions i forces predites. Així, s'assumí que la geometria de la columna i l'organització de l'anell fibrós estaven lligades. Les xarxes d'anell de col·lagen adaptades es poden determinar numèricament, però els models d'anell haurien d'estar bastats en relacions mecanobiològiques.

Al Capítol 5 es presenta un model de disc artificial acoblat amb el model de L3-L5. Models bisegment amb i sense implant van ser comparats amb càrregues controlades per força o desplaçament, incloent o no l'aproximació del pes del cos. La rigidesa de la pròtesi alterava generalment les distribucions de càrrega i les rotacions controlades per desplaçament conduint a grans efectes adjacents. Incloent el pes del cos les condicions de contorn semblaven més fisòlogiques que sense. Malgrat la rigidesa del nou disc, aquest sembla més prometedor que altres dispositius comercials.
En aquesta tesi s'han creat sis models nous elements finits de la columna lumbar osteoligamentosa. Les simulacions han mostrat que l'ús fiable dels models requereix d'una descripció precisa de les càrregues locals i respostes mecàniques de teixits. Les prediccions locals van estar limitades qualitativament degudes al desconeixement de les estructures de teixit tou, equacions constitutives i condicions de contorn. En canvi, els models poden ser emprats com a laboratoris in silico per superar aquestes limitacions. Basat en la informació numèrica i experimental, s'ha proposat un procediment jeràrquic per al desenvolupament qualitativament fiable de models elements finits de la columna lumbar.
This PhD thesis investigated the use of finite element modelling to study lumbar spine biomechanics for clinical assessment. Bibliographic studies reported in the first Chapter showed clear functional relations between external forces and lumbar spine tissue structures and shapes. Clinical research revealed that independently of its origin, low back pain may be worsened by altered tissue mechanical environments. Experimental measurements alone cannot truly describe the load distributions between the different lumbar spine tissues. Thus, finite element models have been used in the past. But model reliability in predicting local tissue loadings is still not manifest and has been explored in this thesis as described in the following chapters.

In Chapter 2, a L3-L5 lumbar spine bi-segment model was built. An initial model was completed to include the vertebral cortex, a full definition of the facet joints, the cartilage endplates, and an improved description of the annulus fibre-reinforced structure. Simplified load-cases used for in vitro studies were simulated to calculate stress and strain energy distributions. Predictions within the L3-L5 lumbar spine bi-segment model could be interpreted in terms of functional load distributions related to known tissue structures, but the overall L3-L5 bisegment model geometry needed further update.

Thus, in Chapter 3, a geometrically accurate L3-L5 lumbar spine bi-segment model was created. The new model included corrected L3 and L5 body shapes and dimensions, corrected disc heights and nucleus placements, corrected posterior bone shapes, dimensions, and orientations, and corrected ligament distributions. The new and old geometries were biomechanically compared. Results showed that the relative roles of modelled tissues greatly depend on the geometry. Predicted load distributions were generally more physiological in the new model. However, new and old models could both reproduce experimental ranges of motion, meaning that their validation should take into account local load transfers.

Chapter 4 focuses on the variability of the annulus collagen criss-cross angles. Four bi-segment models with literature-based annulus fibre organizations were created and compared under diverse loads. Moreover, an annulus stabilization parameter was proposed by analogy to a thick walled pipe. Model biomechanics greatly depended on the annulus fibre organization, but annulus stabilization parameter was often contradictory with the predicted stresses and strains. Spine geometry and annulus fibrous organization were hypothesized to be linked together. Adapted annulus collagen networks may be numerically determined, but annulus modelling should be based on mechano-biological relationships.

In Chapter 5, a case-study of a novel artificial disc design coupled with the L3-L5 lumbar spine model is presented. Bi-segment models with and without implant were compared under load- or displacement-controlled rotations, with or without body-weight like load. Prosthesis stiffness generally altered the load distributions and displacement-controlled rotations led to strong adjacent level effects. Including body weight-like loads seemed to give more realistic results. Although the novel disc substitute is too stiff, it is more promising than other existing commercial devices.

In this thesis, six new osteoligamentous lumbar spine bi-segment finite element models were created. Simulations showed that reliable use of lumbar spine finite element models requires precise descriptions of local tissue loading and response. Local predictions were qualitatively mainly limited by a lack of knowledge about soft tissue structural organisations, constitutive equations, and boundary conditions. However, models can be used as in silico laboratories to overcome such limitations. A hierarchical procedure for the development of qualitatively reliable lumbar spine finite element models was proposed based on available numerical and experimental inputs.
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Vasudevan, Sridhar Ramaswamy. "Physiology of NAADP : insights from in silico and in vitro studies." Thesis, University of Oxford, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.491748.

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In this thesis, I have explored the physiological role and the mode of synthesis of the Ca2-'--releasing second messenger, Nicotinic Acid Adenine Dinucleotide Phosphate (NAADP). I demonstrate ill my work, the presence of a NAADP synthesizing enzyme; NAADP synthase, that is specific for NAADl> production and is regulated by Ca2+. This was demonstrated with use of biochemical, HPLC and confocal microscopy techniques. Followed by this, I show the ability ofNAADP to release Ca2 -!- from sea urchin spenn. As an extension to this study, I demonstrate the presence of NAADP-binding sites and explore the nature of the NAADP-sensitive Ca2 -!- stores involved. This study was conducted using techniques such as 4$Ca2-:- flux assays, Mn2 .,.-quench assays, e2p]NAADP binding assays and confocal microscopy. In the third part ofmy study, I study the possibility of NAADP being an endogenous cellular messenger in neurons by studying its ability to release Cal -'- using confocal microscopy, electroporation and phannacological studies. These results provide comprehensive insights into the roles of NAADP in CaZ+ signalling, the nature of the· stores NAADP acts upon and the nature of its receptor in a range of cell types such as in spenn as well as neurons. Research on NAADP signalling would benefit greatly from the development of pharmacological modulators ofNAADP signalling cascade. As no such molecules are available, in the final part ofmy study, I make USe of computer-aided drug design to develop novel phaImacological tools to modulate NAADP signalling. I have developed, thus far, an NAADP-receptor antagonist, an NAADP·phosphatase inhibitor and a partial agonist for inositol·l,4,S-trisphosphate-receptor. These successes have added greatly to our toolkit for NAADP research and possibly to nlture dmg discovery efforts.
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Maughan, C. N. "Experimental and in silico computational studies of novel nanoparticle vaccine adjuvants." Thesis, University College London (University of London), 2017. http://discovery.ucl.ac.uk/1546603/.

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This thesis applies inorganic chemistry to develop new nanoparticulate vaccine adjuvants, entities added to a vaccine to inculcate robust immunity. The Introduction sets out the background to this work, and the Experimental Methods chapter reviews the techniques applied. Chapter 3 then reports the preparation of AlO(OH) using a continuous hydrothermal synthetic pathway – with sub-100 °C temperatures and atmospheric pressure – to produce nanoscale particles. A variety of experimental parameters was explored, and some degree of particle engineering could be achieved albeit over a narrow range of sizes and shapes. There was some evidence of particle size influencing the response of macrophages to the samples. Chapter 4 and Chapter 5 aim to engineer the size and shape of hydroxyapatite and zinc oxide nanoparticles, respectively, through different continuous hydrothermal processes. Several different morphologies (spheres, and mixtures of spheres/rods/platelets) could be produced. The morphology and particle size appear to affect cytokine production in vitro. Chapter 6 explores layered double hydroxides (LDHs) as inorganic adjuvants. A series of materials were prepared and characterised, and the effect of changing the LDH chemical composition on adjuvanticity determined. It was found that the size of the guest anion influences the immune response. Further, computational models were developed to aid the in silico prediction of immunogenicity, with calculated energy values being a suitable proxy for the zeta potential. The related hydroxy double salt (HDS) materials are investigated as adjuvants in Chapter 7. A series of materials was prepared and their chemical composition found to markedly effect the immune response in vitro. Computational models were sought with the same in silico aim as the LDH materials, however with limited success owing to a lack of detailed structural knowledge in the literature. Finally, overarching conclusions and suggestions for the future outlook of this area of research are given in Chapter 8.
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Husby, J. "In silico studies of nucleic acid complexes with proteins, and therapeutic small molecules." Thesis, University College London (University of London), 2013. http://discovery.ucl.ac.uk/1379540/.

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In silico approaches to nucleic acid targeted drug discovery have been used in order to study duplex DNA, in complexes with proteins as well as more unusual form of G-rich DNA folded into higher-order structures termed as G-quadruplexes, in complexes with therapeutic small molecules. The overall aim of this work has been to provide insight into the stability, recognition, energetics of binding and dynamic behavior of these DNAs in complexes with the STAT3βtc homodimer:DNA complex and with therapeutic small molecules in G-quadruplex/pyridostatin and G-quadruplex/fragment complexes by means of combined in silico approaches. The techniques of explicit solvent molecular dynamics (MD) simulations, and subsequent calculations of the free energies of binding, molecular docking, and 3D-pharmacophore modeling have been applied to study STAT3 and G-quadruplex DNA, promising targets for anticancer therapeutic intervention. Analysis of the data obtained from multiple 50-ns MD simulations of the STAT3-DNA complexes has suggested how the transcription factor STAT3 interacts with duplex DNA, the nature of the conformational changes, and ways in which func- tion may be affected. A majority of known pathologic mutations affecting the DNA-biding region of the STAT3 have been found at the protein-DNA interface, and they have been mapped in detail. The STAT3 conformations obtained from these MD simulations have been subsequently used as a basis for a comparative multiple-target molecular docking study with an in-house library of potential STAT3 inhibitors, providing a rational of their binding in the absence of structural data. A novel “dynamic docking” approach (robust platform of numerous MD simulations) has been developed to address the G-quadruplex receptor and ligand flexibility issue, and subsequent conformational change upon binding. The strength of binding at different regions and both sites of the G-quadruplex were then closely examined. An in silico study of a fragment-based approach towards G-quadruplex stabilizing ligands has also been explored, in parallel with experimental studies, to assess whether this could provide a reliable rapid approach to finding hit fragments in the case of the c-MYC promoter quadruplex.
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Platania, Chiara Bianca Maria. "Implications of dopamine D3 receptor for glaucoma: in-silico and in-vivo studies." Doctoral thesis, Università di Catania, 2014. http://hdl.handle.net/10761/1515.

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Glaucoma is a progressive optic neuropathy and it is considered by the World Health Organization to be the cause of 12% of visual impairment and 2% of blindness. Glaucoma is characterized by alterations of optic disc and visual field. High intraocular pressure (IOP) is the main risk factor of glaucoma. IOP reduction represents the first step in the management of glaucoma which is eventually followed by laser surgery of the trabecular meshwork (TM) and glaucoma-filtering surgery. Currently, there are five main classes of approved ocular hypotensive drugs: beta-blockers, carbonic anhydrase inhibitors, prostaglandin analogs, sympathomimetics and miotics. However, there is still the need to have more potent medications available for this disease. In the panorama of pharmacological targets for regulation of IOP, there are some interesting G protein coupled receptors (GPCRs) such as dopaminergic receptors. The work of the present thesis has been focused on GPCRs and in particular on dopamine D3 receptor as pharmacological target for ocular hypotensive drugs. Cabergoline, bromocriptine, cianergoline and legotrile, classical D2 receptor agonists, have been shown to decrease intraocular pressure. D3 receptor belongs to the D2 class of dopaminergic receptors, along with D2 and D4 receptor. It shares high sequence homology and identity with D2 receptor and several efforts have been carried out in order to design selective ligands for either D3 or D2 subtype. Drug design and discovery, based on structure based approach, need the knowledge of the tertiary structure of the target protein. In 2010 the x-ray structure of human D3 receptor (mutated hD3-lysozime chimera) was solved, then this structure was used to carry out the homology modeling of wild-type (wt) hD3 and hD2L receptors. The homology models of these receptors were not able to discriminate selective ligands by a molecular docking study, thus these structures have been subjected to optimization by means of molecular dynamics in a water-membrane environment. After optimization the structures differentiated in the binding pockets and have been validated, strengthen the validity and reliability of the in silico approach. A similar computational approach was carried out in order to study the structure differences between the D3 receptors and 5HT1A, 5HT2A-C receptors, known to be involved in regulation of intraocular pressure. The role of D3 receptor activation by cabergoline in lowering IOP was confirmed in C57BL/6J wt and D3-/- mice, using a pharmacological approach along with D3 gene deletion. Cabergoline was not effective in ocular hypertensive D3-/- mice, whereas exerted a greater and longer hypotensive effect in ocular hypertensive wt mice, in comparison to normotensive animals. The in silico approach, validated for D3 and D2L receptors, has been used to model and optimize the structures of 5HT1A, 5HT2A-B-C receptors which are other putative ocular targets of cabergoline. In silico results showed that cabergoline binds in a similar way into pockets of D3 and 5HT2A-C and it has higher affinity for D3 receptor in comparison to serotonergic receptors, according to experimental affinity data. Moreover docking revealed that binding of cabergoline into D3 and 5HT1A receptors is associated with a better desolvation energy in comparison to 5HT2A C binding. The structure-based computational approach hereby adopted was able to build, refine, and validate structure models of homologous dopaminergic and serotonergic receptors that may be of interest for structure-based drug discovery of ligands, with dopaminergic selectivity or with multi-pharmacological profile, potentially useful to treat optic neuropathies such as glaucoma. Finally, the present work represents an excellent example of successful integration of two different approaches to biomedical research, in silico and in vivo, which are not in contrast but complementary.
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Books on the topic "SILICO STUDIES"

1

In silico tools for gene discovery. New York: Humana, 2011.

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United States. National Aeronautics and Space Administration., ed. Stress and efficiency studies in EFG. Waltham, Mass: Mobil Solar Energy Corp., 1987.

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A, Tadeo Humberto Sanabria. El sueño de la ciudad de silicio. Tunja: Ediciones UniBoyacá, 2008.

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R, Behrendt D., and United States. National Aeronautics and Space Administration., eds. Studies on the reactive melt infiltration of silicon and silicon-molybdenum alloys in porous carbon. [Washington, DC: National Aeronautics and Space Administration, 1992.

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Singh, M. Studies on the reactive melt infiltration of silicon and silicon-molybdenum alloys in porous carbon. [Washington, DC: National Aeronautics and Space Administration, 1992.

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Carlos Ignacio De la Cruz. Infrared spectroscopic studies of adsorption on platinum/silica surfaces. Norwich: University of East Anglia, 1987.

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Ahmed, Waqar. Studies in low pressure chemical vapour deposition of polycrystalline silicon. Salford: University of Salford, 1986.

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N, Swamy R., ed. The Alkali-silica reaction in concrete. Glasgow: Blackie, 1992.

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Center, Langley Research, ed. Oxidation and emittance studies of coated Mo-Re. Hampton, Va: National Aeronautics and Space Administration, Langley Research Center, 1997.

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United States. National Aeronautics and Space Administration, ed. Stress and efficiency studies in EFG: Quarterly progress report ... covering period January 1, 1985 to March 31, 1985. Waltham, Mass: Mobil Solar Energy Corp., 1985.

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Book chapters on the topic "SILICO STUDIES"

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Laslier, Jean-François. "In Silico Voting Experiments." In Studies in Choice and Welfare, 311–35. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-02839-7_13.

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Lodhi, Sharad Singh, Manish Sinha, Yogesh K. Jaiswal, and Gulshan Wadhwa. "In Silico Studies on Colon Cancer." In Current trends in Bioinformatics: An Insight, 145–58. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-10-7483-7_8.

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Pajeva, Ilza, Ivanka Tsakovska, Tania Pencheva, Petko Alov, Merilin Al Sharif, Iglika Lessigiarska, Dessislava Jereva, and Antonia Diukendjieva. "In silico Studies of Biologically Active Molecules." In Studies in Computational Intelligence, 421–51. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-72284-5_19.

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Tsukanov, Alexey A., and Olga Vasiljeva. "Nanomaterials Interaction with Cell Membranes: Computer Simulation Studies." In Springer Tracts in Mechanical Engineering, 189–210. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-60124-9_9.

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AbstractThis chapter provides a brief review of computer simulation studies on the interaction of nanomaterialswith biomembranes. The interest in this area is governed by the variety of possible biomedical applications of nanoparticles and nanomaterials as well as by the importance of understanding their possible cytotoxicity. Molecular dynamics is a flexible and versatile computer simulation tool, which allows us to research the molecular level mechanisms of nanomaterials interaction with cell or bacterial membrane, predicting in silico their behavior and estimating physicochemical properties. In particular, based on the molecular dynamics simulations, a bio-action mechanism of two-dimensional aluminum hydroxide nanostructures, termed aloohene, was discovered by the research team led by Professor S. G. Psakhie, accounting for its anticancer and antimicrobial properties. Here we review three groups of nanomaterials (NMs) based on their structure: nanoparticles (globular, non-elongated), (quasi)one-dimensional NMs (nanotube, nanofiber, nanorod) and two-dimensional NMs (nanosheet, nanolayer, nanocoated substrate). Analysis of the available in silico studies, thus can enable us a better understanding of how the geometry and surface properties of NMs govern the mechanisms of their interaction with cell or bacterial membranes.
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Taguchi, Y. H. "In Silico Drug Discovery Using Tensor Decomposition Based Unsupervised Feature Extraction." In Studies in Big Data, 101–20. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-9158-4_7.

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Wang, Fusheng, Tahsin Kurc, Patrick Widener, Tony Pan, Jun Kong, Lee Cooper, David Gutman, et al. "High-Performance Systems for in Silico Microscopy Imaging Studies." In Lecture Notes in Computer Science, 3–18. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-15120-0_2.

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Alam, Aftab, Naaila Tamkeen, Nikhat Imam, Anam Farooqui, Mohd Murshad Ahmed, Safia Tazyeen, Shahnawaz Ali, Md Zubbair Malik, and Romana Ishrat. "Pharmacokinetic and Molecular Docking Studies of Plant-Derived Natural Compounds to Exploring Potential Anti-Alzheimer Activity." In In Silico Approach for Sustainable Agriculture, 217–38. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-0347-0_13.

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Srivastava, Supriya, and Puniti Mathur. "In Silico Modeling and Screening Studies of PfRAMA Protein: Implications in Malaria." In Recent Studies on Computational Intelligence, 91–101. Singapore: Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-8469-5_8.

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Murthy, V. K., and E. V. Krishnamurthy. "Interacting Agents in a Network for in silico Modeling of Nature-Inspired Smart Systems." In Studies in Computational Intelligence, 177–231. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-73177-1_7.

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Montani, S., G. Leonardi, S. Ghignone, and L. Lanfranco. "Flexible Genome Retrieval for Supporting In-Silico Studies of Endobacteria-AMFs." In IFIP Advances in Information and Communication Technology, 138–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-15515-4_15.

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Conference papers on the topic "SILICO STUDIES"

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Sousa, Emília, Miguel Maia, Andreia Palmeira, Diana Resende, and László Kiss. "In silico studies towards new BACE1 inhibitors." In 5th International Electronic Conference on Medicinal Chemistry. Basel, Switzerland: MDPI, 2019. http://dx.doi.org/10.3390/ecmc2019-06363.

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Psakhie, S. G., and A. A. Tsukanov. "Molecular level in silico studies for oncology. Direct models review." In PHYSICS OF CANCER: INTERDISCIPLINARY PROBLEMS AND CLINICAL APPLICATIONS: Proceedings of the International Conference on Physics of Cancer: Interdisciplinary Problems and Clinical Applications (PC IPCA’17). Author(s), 2017. http://dx.doi.org/10.1063/1.5001637.

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Khotimah, Husnul, Nina Rini Suprobo, Anissa Ermasari, Woro Tamia Nuningtias, and Sutrisno Sutrisno. "Curcuma longa as potent anti-infertiliy agents: In silico studies." In THE 4TH INTERNATIONAL CONFERENCE ON LIFE SCIENCE AND TECHNOLOGY (ICoLiST). AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0117363.

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Pereira, Ana Ligia da, Ricardo Moura, Francisco Mendonça Júnior, Luciana Scotti, and Marcus Scotti. "Antimalarial acridine N-acylidrazonic derivatives: ADME in silico studies and molecular." In MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition. Basel, Switzerland: MDPI, 2018. http://dx.doi.org/10.3390/mol2net-04-05524.

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Sharma, K., C. L. Prajapat, M. R. Singh, and G. P. Kothiyal. "Magnetic studies of silico-phosphate glass-ceramics containing Ag and iron oxide." In SOLID STATE PHYSICS: PROCEEDINGS OF THE 57TH DAE SOLID STATE PHYSICS SYMPOSIUM 2012. AIP, 2013. http://dx.doi.org/10.1063/1.4791149.

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Montani, Stefania, Giorgio Leonardi, Stefano Ghignone, and Luisa Lanfranco. "Flexible, Efficient and Interactive Retrieval for Supporting In-silico Studies of Endobacteria." In 2011 IEEE 23rd International Conference on Tools with Artificial Intelligence (ICTAI). IEEE, 2011. http://dx.doi.org/10.1109/ictai.2011.12.

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Stamatakos, Georgios S., Eleni Kolokotroni, Dimitra Dionysiou, Christian Veith, Yoo-Jin Kim, Astrid Franz, Kostas Marias, Joerg Sabczynski, Rainer Bohle, and Norbert Graf. "In silico oncology: Exploiting clinical studies to clinically adapt and validate multiscale oncosimulators." In 2013 35th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC). IEEE, 2013. http://dx.doi.org/10.1109/embc.2013.6610806.

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Kumar, Akhil, Gaurava Srivastava, and Ashok Sharma. "In silico interaction studies of first dual inhibitor against BACE-1/GSK-3β." In 2016 International Conference on Bioinformatics and Systems Biology (BSB). IEEE, 2016. http://dx.doi.org/10.1109/bsb.2016.7552161.

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Chebieb, Assia, Chewki Ziani-Cherif, and Khadidja Bellifa. "In-Silico Studies toward the Improvement of the Antibacterial Activity of Pristinamycin IIB." In ECSOC-25. Basel Switzerland: MDPI, 2021. http://dx.doi.org/10.3390/ecsoc-25-11703.

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Raheja, Radhika K., and Arundhati Nachiket Abhyankar. "Exploratory Studies on Anticancer Potential of a Vernonia Species against Colorectal Adenocarcinoma: In Vitro Studies and In Silico Mechanistic Investigations." In International Electronic Conference on Medicinal Chemistry. Basel Switzerland: MDPI, 2022. http://dx.doi.org/10.3390/ecmc2022-13456.

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Reports on the topic "SILICO STUDIES"

1

Irene, Eugene A. Silicon Oxidation Studies on Thin Film Silicon Oxidation Formation. Fort Belvoir, VA: Defense Technical Information Center, March 1989. http://dx.doi.org/10.21236/ada206835.

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Gordon, Mark S. Theoretical Studies of Silicon and Related Elements. Fort Belvoir, VA: Defense Technical Information Center, March 2000. http://dx.doi.org/10.21236/ada376264.

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Mecholsky, Jr, Tsai J. J., Drawl Y. L., and W. R. Fracture Studies of Diamond Films on Silicon. Fort Belvoir, VA: Defense Technical Information Center, August 1991. http://dx.doi.org/10.21236/ada240978.

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Rafaeli, Ada, and Russell Jurenka. Molecular Characterization of PBAN G-protein Coupled Receptors in Moth Pest Species: Design of Antagonists. United States Department of Agriculture, December 2012. http://dx.doi.org/10.32747/2012.7593390.bard.

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The proposed research was directed at determining the activation/binding domains and gene regulation of the PBAN-R’s thereby providing information for the design and screening of potential PBAN-R-blockers and to indicate possible ways of preventing the process from proceeding to its completion. Our specific aims included: (1) The identification of the PBAN-R binding domain by a combination of: (a) in silico modeling studies for identifying specific amino-acid side chains that are likely to be involved in binding PBAN with the receptor and; (b) bioassays to verify the modeling studies using mutant receptors, cell lines and pheromone glands (at tissue and organism levels) against selected, designed compounds to confirm if compounds are agonists or antagonists. (2) The elucidation ofthemolecular regulationmechanisms of PBAN-R by:(a) age-dependence of gene expression; (b) the effect of hormones and; (c) PBAN-R characterization in male hair-pencil complexes. Background to the topic Insects have several closely related G protein-coupled receptors (GPCRs) belonging to the pyrokinin/PBAN family, one with the ligand pheromone biosynthesis activating neuropeptide or pyrokinin-2 and another with diapause hormone or pyrokinin-1 as a ligand. We were unable to identify the diapause hormone receptor from Helicoverpa zea despite considerable effort. A third, related receptor is activated by a product of the capa gene, periviscerokinins. The pyrokinin/PBAN family of GPCRs and their ligands has been identified in various insects, such as Drosophila, several moth species, mosquitoes, Triboliumcastaneum, Apis mellifera, Nasoniavitripennis, and Acyrthosiphon pisum. Physiological functions of pyrokinin peptides include muscle contraction, whereas PBAN regulates pheromone production in moths plus other functions indicating the pleiotropic nature of these ligands. Based on the alignment of annotated genomic sequences, the primary and secondary structures of the pyrokinin/PBAN family of receptors have similarity with the corresponding structures of the capa or periviscerokinin receptors of insects and the neuromedin U receptors found in vertebrates. Major conclusions, solutions, achievements Evolutionary trace analysisof receptor extracellular domains exhibited several class-specific amino acid residues, which could indicate putative domains for activation of these receptors by ligand recognition and binding. Through site-directed point mutations, the 3rd extracellular domain of PBAN-R was shown to be critical for ligand selection. We identified three receptors that belong to the PBAN family of GPCRs and a partial sequence for the periviscerokinin receptor from the European corn borer, Ostrinianubilalis. Functional expression studies confirmed that only the C-variant of the PBAN-R is active. We identified a non-peptide agonist that will activate the PBAN-receptor from H. zea. We determined that there is transcriptional control of the PBAN-R in two moth species during the development of the pupa to adult, and we demonstrated that this transcriptional regulation is independent of juvenile hormone biosynthesis. This transcriptional control also occurs in male hair-pencil gland complexes of both moth species indicating a regulatory role for PBAN in males. Ultimate confirmation for PBAN's function in the male tissue was revealed through knockdown of the PBAN-R using RNAi-mediated gene-silencing. Implications, both scientific and agricultural The identification of a non-peptide agonist can be exploited in the future for the design of additional compounds that will activate the receptor and to elucidate the binding properties of this receptor. The increase in expression levels of the PBAN-R transcript was delineated to occur at a critical period of 5 hours post-eclosion and its regulation can now be studied. The mysterious role of PBAN in the males was elucidated by using a combination of physiological, biochemical and molecular genetics techniques.
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Khounsary, A. M., T. M. Kuzay, and G. A. Forster. Silicon crystal surface temperature: Computational and radiometric studies. Office of Scientific and Technical Information (OSTI), December 1988. http://dx.doi.org/10.2172/374158.

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Struble, L., and M. Brockman. Standard aggregate materials for alkali-silica reaction studies. Gaithersburg, MD: National Institute of Standards and Technology, 1989. http://dx.doi.org/10.6028/nist.ir.89-4058.

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Kopanski, J. J. MIS capacitor studies on silicon carbide single crystals:. Gaithersburg, MD: National Institute of Standards and Technology, 1990. http://dx.doi.org/10.6028/nist.ir.4352.

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Dandekar, Dattatraya P. A Survey of Compression Studies on Silicon Carbide (SiC). Fort Belvoir, VA: Defense Technical Information Center, March 2002. http://dx.doi.org/10.21236/ada400417.

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Humanic, T. J. Silicon drift chamber studies for the RHIC STAR experiment. Office of Scientific and Technical Information (OSTI), February 1992. http://dx.doi.org/10.2172/5614188.

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Gaspar, P. P. Reaction studies of hot silicon, germanium and carbon atoms. Office of Scientific and Technical Information (OSTI), November 1990. http://dx.doi.org/10.2172/6255177.

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