Relevant bibliographies by topics / Conformational studie

Academic literature on the topic 'Conformational studie'

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Published: 9 March 2023
Last updated: 10 March 2023

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Journal articles on the topic "Conformational studie"

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Thach, Trung Thanh, Donghyuk Shin, Seungsu Han, and Sangho Lee. "New conformations of linear polyubiquitin chains from crystallographic and solution-scattering studies expand the conformational space of polyubiquitin." Acta Crystallographica Section D Structural Biology 72, no. 4 (March 30, 2016): 524–35. http://dx.doi.org/10.1107/s2059798316001510.

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The conformational flexibility of linkage-specific polyubiquitin chains enables ubiquitylated proteins and their receptors to be involved in a variety of cellular processes. Linear or Met1-linked polyubiquitin chains, associated with nondegradational cellular signalling pathways, have been known to adopt multiple conformations from compact to extended conformations. However, the extent of such conformational flexibility remains open. Here, the crystal structure of linear Ub2was determined in a more compact conformation than that of the previously known structure (PDB entry 3axc). The two structures differ significantly from each other, as shown by an r.m.s.d. between Cαatoms of 3.1 Å. The compactness of the linear Ub2structure in comparison with PDB entry 3axc is supported by smaller values of the radius of gyration (Rg; 18versus18.9 Å) and the maximum interatomic distance (Dmax; 55.5versus57.8 Å). Extra intramolecular hydrogen bonds formed among polar residues between the distal and proximal ubiquitin moieties seem to contribute to stabilization of the compact conformation of linear Ub2. An ensemble of three semi-extended and extended conformations of linear Ub2was also observed by small-angle X-ray scattering (SAXS) analysis in solution. In addition, the conformational heterogeneity in linear polyubiquitin chains is clearly manifested by SAXS analyses of linear Ub3and Ub4: at least three distinct solution conformations are observed in each chain, with the linear Ub3conformations being compact. The results expand the extent of conformational space of linear polyubiquitin chains and suggest that changes in the conformational ensemble may be pivotal in mediating multiple signalling pathways.
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Pavelčík, František, and Eva Luptáková. "The empirical conformational surface of the co(ethylenediamine) ring." Collection of Czechoslovak Chemical Communications 55, no. 6 (1990): 1427–34. http://dx.doi.org/10.1135/cccc19901427.

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The conformational surface of the Co(en) chelate ring was studied by the method of structural correlation. The reduction of dimensionality of the conformation problem was achieved by employing the pseudorotation concept. The empirical potential surface was obtained by statistical treatment of 743 independent conformations from the Cambridge Structural Database. The theoretical potential surface was obtained by molecular mechanics. The minimal-energy conformation is gauche with the Co atom on the two-fold axis. Conformational flexibility also includes an envelope conformation with the N atom bent out of the plane. The transition between the mirror-image symmetrical conformations can occur by a pseudorotation pathway and is accompanied by increased planarity of the ring. The transition state is an envelope conformation with an out-plane Co atom.
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Bierzyński, A. "Methods of peptide conformation studies." Acta Biochimica Polonica 48, no. 4 (December 31, 2001): 1091–99. http://dx.doi.org/10.18388/abp.2001_3870.

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In solution most of the peptides assume multiple flexible conformations. Determination of the dominant conformers and evaluation of their populations is the aim of peptide conformation studies, in which theoretical and experimental methods play complementary roles. Molecular dynamics or Monte Carlo methods are quite effective in searching the conformational space accessible to a peptide but they are not able to estimate, precisely enough, the populations of various conformations. Therefore, they must be supplemented by experimental data. In this paper, a short review of the experimental methods, most widely used in peptide conformational studies, is presented. Among them NMR plays the leading role. Valuable information is also obtained from hydrogen exchange, fluorescence resonance energy transfer, and circular dichroism measurements. The advantages and shortcomings of these methods are discussed.
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Liljas, Anders, Arnthor Ævarsson, Salam Al-Karadaghi, Maria Garber, Julia Zheltonosova, and Evgeni Brazhnikov. "Crystallographic studies of elongation factor G." Biochemistry and Cell Biology 73, no. 11-12 (December 1, 1995): 1209–16. http://dx.doi.org/10.1139/o95-130.

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The elongation factors G (EF-G) and Tu (EF-Tu) go through a number of conformation states in their functional cycles. Since they both are GTPases, have similar G domains and domains II, and have similar interactions with the nucleotides, then GTP hydrolysis must occur in similar ways. The crystal structures of two conformational states are known for EF-G and three are known for EF-Tu. The conformations of EF-G∙GDP and EF-Tu∙GTP are closely related. EF-Tu goes through a large conformational change upon GTP cleavage. This conformational change is to a large extent due to an altered interaction between the G domain and domains II and III. A number of kirromycin-resistant mutations are situated at the interface between domains I and III. The interface between the G domain and domain V in EF-G corresponds with this dynamic interface in EF-Tu. The contact area in EF-G is small and dominated by interactions between charged amino acids, which are part of a system that is observed to undergo conformational changes. Furthermore, a number of fusidic acid resistant mutants have been identified in this area. All of this evidence makes it likely that EF-G undergoes a large conformational change in its functional cycle. If the structures and conformational states of the elongation factors are related to a scheme in which the ribosome oscillates between two conformations, the pretranslocational and posttranslocational states, a model is arrived at in which EF-Tu drives the reaction in one direction and EF-G in the opposite. This may lead to the consequence that the GTP state of one factor is similar to the GDP state of the other. At the GTP hydrolysis state, the structures of the factors will be close to superimposable.Key words: elongation factor G, elongation factor Tu, crystal structures, conformational changes, ribosomal conformation.
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Almahmoud, Suliman, Xiaofang Wang, Jonathan L. Vennerstrom, and Haizhen A. Zhong. "Conformational Studies of Glucose Transporter 1 (GLUT1) as an Anticancer Drug Target." Molecules 24, no. 11 (June 7, 2019): 2159. http://dx.doi.org/10.3390/molecules24112159.

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Glucose transporter 1 (GLUT1) is a facilitative glucose transporter overexpressed in various types of tumors; thus, it has been considered as an important target for cancer therapy. GLUT1 works through conformational switching from an outward-open (OOP) to an inward-open (IOP) conformation passing through an occluded conformation. It is critical to determine which conformation is preferred by bound ligands because the success of structure-based drug design depends on the appropriate starting conformation of the target protein. To find out the most favorable GLUT 1 conformation for ligand binding, we ran systemic molecular docking studies for different conformations of GLUT1 using known GLUT1 inhibitors. Our data revealed that the IOP is the preferred conformation and that residues Phe291, Phe379, Glu380, Trp388, and Trp412 may play critical roles in ligand binding to GLUT1. Our data suggests that conformational differences in these five amino acids in the different conformers of GLUT1 may be used to design ligands that inhibit GLUT1.
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Solopova, O. N., L. P. Pozdnyakova, N. E. Varlamov, M. N. Bokov, E. V. Morozkina, Т. А. Yagudin, and P. G. Sveshnikov. "Conformational Differences between Active Angiotensins and Their Inactive Precursors." Acta Naturae 4, no. 1 (March 15, 2012): 74–77. http://dx.doi.org/10.32607/20758251-2012-4-1-74-77.

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The peptide conformation in the context of a protein polypeptide chain is influenced by proximal amino acid residues. However, the mechanisms of this interference remain poorly understood. We studied the conformation of angiotensins 1, 2 and 3, which are produced naturally in a sequential fashion from a precursor protein angiotensinogen and contain an identical peptide core structure. Using the example of angiotensins 1, 2 and 3, it was shown that similar amino acid sequences may have significant conformational differences in various molecules. In order to assess the conformational changes, we developed a panel of high-affinity mouse monoclonal antibodies against angiotensins 1, 2 and 3 and studied their cross-reactivity in indirect and competitive ELISAs. It was found that the conformations of inactive angiotensin1 and the corresponding fragment of angiotensinogen are similar; the same is true for the conformations of active angiotensins 2 and 3, whereas the conformations of homologous fragments in the active and inactive angiotensins differ significantly.
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Kotovych, George, John R. Cann, John M. Stewart, and Hitoshi Yamamoto. "NMR and CD conformational studies of bradykinin and its agonists and antagonists: application to receptor binding." Biochemistry and Cell Biology 76, no. 2-3 (May 1, 1998): 257–66. http://dx.doi.org/10.1139/o98-028.

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Most physiological processes are regulated by peptides that perform their functions by interacting with specific receptors on cells. Specific conformations of the peptides are required for correct interactions to take place, and a knowledge of the biologically important conformation is vital for the understanding of biological function. Over the last few years extensive studies using nuclear magnetic resonance and circular dichroism have been carried out on bradykinin (Arg1-Pro2-Pro3-Gly4-Phe5-Ser6-Pro7-Phe8-Arg9) and its antagonists with the objective of developing new drugs to combat severe pathologies associated with its production. In the present review, these techniques for the determination of peptide conformation are reviewed and applied to the study of bradykinin and its antagonists. Modeling of these conformational data in the presence of the B2 receptor or an antibody allows the biologically active conformations to be deduced and these are presented in this review.Key words: bradykinin antagonists, conformational analysis, NMR, CD, B2 receptor binding.
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Walsh, Daniel J., Abigail M. Schwind, Geoffrey P. Noble, and Surachai Supattapone. "Conformational diversity in purified prions produced in vitro." PLOS Pathogens 19, no. 1 (January 10, 2023): e1011083. http://dx.doi.org/10.1371/journal.ppat.1011083.

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Prion diseases are caused by misfolding of either wild-type or mutant forms of the prion protein (PrP) into self-propagating, pathogenic conformers, collectively termed PrPSc. Both wild-type and mutant PrPSc molecules exhibit conformational diversity in vivo, but purified prions generated by the serial protein misfolding cyclic amplification (sPMCA) technique do not display this same diversity in vitro. This discrepancy has left a gap in our understanding of how conformational diversity arises at the molecular level in both types of prions. Here, we use continuous shaking instead of sPMCA to generate conformationally diverse purified prions in vitro. Using this approach, we show for the first time that wild type prions initially seeded by different native strains can propagate as metastable PrPSc conformers with distinguishable strain properties in purified reactions containing a single active cofactor. Propagation of these metastable PrPSc conformers requires appropriate shaking conditions, and changes in these conditions cause all the different PrPSc conformers to converge irreversibly into the same single conformer as that produced in sPMCA reactions. We also use continuous shaking to show that two mutant PrP molecules with different pathogenic point mutations (D177N and E199K) adopt distinguishable PrPSc conformations in reactions containing pure protein substrate without cofactors. Unlike wild-type prions, the conformations of mutant prions appear to be dictated by substrate sequence rather than seed conformation. Overall, our studies using purified substrates in shaking reactions show that wild-type and mutant prions use fundamentally different mechanisms to generate conformational diversity at the molecular level.
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Ping, Jie, Pei Hao, Yi-Xue Li, and Jing-Fang Wang. "Molecular Dynamics Studies on the Conformational Transitions of Adenylate Kinase: A Computational Evidence for the Conformational Selection Mechanism." BioMed Research International 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/628536.

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Escherichia coliadenylate kinase (ADK) is a monomeric phosphotransferase enzyme that catalyzes reversible transfer of phosphoryl group from ATP to AMP with a large-scale domain motion. The detailed mechanism for this conformational transition remains unknown. In the current study, we performed long time-scale molecular dynamics simulations on both open and closed states of ADK. Based on the structural analyses of the simulation trajectories, we detected over 20 times conformational transitions between the open and closed states of ADK and identified two novel conformations as intermediate states in the catalytic processes. With these findings, we proposed a possible mechanism for the large-scale domain motion ofEscherichia coliADK and its catalytic process: (1) the substrate free ADK adopted an open conformation; (2) ATP bound with LID domain closure; (3) AMP bound with NMP domain closure; (4) phosphoryl transfer occurred with ATP, and AMP converted into two ADPs, and no conformational transition was detected in the enzyme; (5) LID domain opened with one ADP released; (6) another ADP released with NMP domain open. As both open and closed states sampled a wide range of conformation transitions, our simulation strongly supported the conformational selection mechanism forEscherichia coliADK.
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Mizutani, Tadashi, and Shigeyuki Yagi. "Linear tetrapyrroles as functional pigments in chemistry and biology." Journal of Porphyrins and Phthalocyanines 08, no. 03 (March 2004): 226–37. http://dx.doi.org/10.1142/s1088424604000210.

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1,19,21,24-tetrahydro-1,19-bilindione is the framework of pigments frequently found in nature, which includes biliverdin IX α, phytochromobilin and phycocyanobilin. 1,19-bilindiones have unique features such as (1) photochemical and thermal cis-trans isomerization, (2) excited energy transfer, (3) chiroptical properties due to the cyclic helical conformation, (4) redox activity, (5) coordination to various metals, and (6) reconstitution to proteins. 1,19-bilindione can adopt a number of conformations since it has exocyclic three double bonds and three single bonds that are rotatable thermally and photochemically. In solution, biliverdin and phycocyanobilin adopt a cyclic helical ZZZ, syn, syn, syn conformation, but other conformations are stabilized depending on the experimental conditions and substituents on the bilin framework. The conformational changes in 1,19-bilindiones are related to the biological functions of a photoreceptor protein, phytochrome. Structural and conformational studies of bilindiones are summarized both in solution and in protein. The conformational changes of bilins can be used for other functions such as a chirality sensor. The bilindiones and the zinc complexes of bilindiones can be employed as a chirality sensor due to the helically chiral structure and the dynamics of racemization of enantiomers. In this paper, we discuss the conformational equilibria and dynamics of bilindiones and its implications in photobiology and materials science.
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Dissertations / Theses on the topic "Conformational studie"

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ABBIATI, GIORGIO. "Reazioni di cicloaddizione tra 1,3-diazabuta-1,3-dieni e cheteni:sintesi di diidropirimidinoni e 4-immino-azetidinoni." Doctoral thesis, Università degli Studi di Milano, 2000. http://hdl.handle.net/2434/651275.

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The work of this Ph.D. thesis is an in depth study on [4+2] and [2+2] cycloaddition reactions of 1-(4-methylphenyl) and 1-benzyl-1,3-diaza-1,3-butadienes with different ketenes, usually generated from the corresponding acid halide in the presence of a base. Reaction with phenyl, diphenyl, chloro and ethoxycarbonylketenes are described and the mechanism involved is discussed. Moreover, thermal and photochemical ring expansion reactions of azetidinones to 5,6-dihydro-3H-pyrimidin-4-ones are studied. Finally, the [2+2] cycloaddition reactions of 1-benzyl-2,4-diphenyl-1,3-diaza-1,3-butadiene with some chiral ketenes, such as beta-(dimethylphenylsilyl)ketene, beta-menthoxyketene and Evans-Sjögren ketene are investigated. The results are analysed and rationalized also on the basis of computational calculations.
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Jiao, Ding. "Conformational studies of peptides." Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186089.

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The conformational and dynamic properties of peptides play critical roles in their biological functions. Various methods have been applied for studying peptide conformations and dynamics. On the basis of structure-function studies and NMR work on the conformation of CCK, we designed a series of conformationally constrained peptides to test the hypothesis of a C-terminal folded structure required for interaction with the CCK-B receptor. Various cyclic peptides were synthesized to explore the possible spatial arrangements of key amino acid side chain groups. Based on the NMR conformational studies and receptor binding assay data, it was suggested that a C-terminal folded conformation of CCK4 is a necessary but not a sufficient structural feature for strong CCK-B receptor binding. In a series of tyrosine analogues, slow rotations around Cβ-Cγ were studied by dynamic NMR. The free energies of activation (ΔG(^≠)) at their coalescence temperatures were estimated to be in the range of 14-20 Kcal/mol. This energy barrier is comparable to the one experienced by tyrosine aromatic rings in the interior of proteins, bioactive peptides or in peptide-protein complexes. This study demonstrates the ability of conformational constraints on restricting molecular motions. These tyrosine analogues with constrained side chains can be useful tools in studying the structure-function relationships of peptides and proteins. In peptides and proteins, amino acid residues are covalently linked together by either amide bonds or disulfide bonds. The molecules Me₂S₂, N-methylacetamide and other simple amides were used as models for disulfide or peptide bond linkages in our ab initio MO studies. An angular dependence of the ¹³C and ³³S NMR chemical shifts on the C-S-S-C dihedral angle was predicted based on our calculations. The well-known syn/anti dependence of ¹³C chemical shift around the peptide bond was found to have the same origin as the angular dependence of the γ-substituent effect. A systematic geometry optimization and chemical shift calculation on a model peptide, N-acetyl-N'-methyl glycine amide, enabled us to construct the first non-empirical energy surface and ¹³C NMR chemical shift surface for this molecule. The experimentally observed correlation between ¹³C chemical shifts of Cα in amino acid residues and protein secondary structures is attributed to the effect controlled by φ and ψ dihedral angles.
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Bolin, Kimberly Anne. "Conformational studies of protein fragments." Thesis, University of Oxford, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239325.

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Norgren, Anna S. "Conformational Stability!? : Synthesis and Conformational Studies of Unnatural Backbone Modified Peptides." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7420.

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Husain, Rhonda. "Conformational studies on potentially bioactive peptides." Thesis, Queen's University Belfast, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333817.

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Smith, Timothy Andrew David. "Conformational analysis studies in NMR spectroscopy." Thesis, University of Liverpool, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243220.

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Barron, Christopher. "Conformational studies of lithium phenyl stearate." Thesis, Sheffield Hallam University, 1991. http://shura.shu.ac.uk/19323/.

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The structure and conformation of lithium phenyl stearate (and to a lesser extent, for comparative purposes, cadmium stearate) was investigated using Fourier transform infrared spectroscopy, and various modelling techniques. The infrared results for LiPS show that the aliphatic portion of the soap molecule is much more ordered at room temperature than had been expected, having only 0.62 and 0.60 gtg and gg defects per molecule respectively, where an isotropic chain would have 1.35 and 1.21 gtg and gg defects per chain respectively. As the temperature is increased the number of conformational defects increases continuously, until at < 130°C the chain reaches an isotropic degree of disorder. At this point the phase transition begins, so the chain reaches liquid like disorder before the phase transition begins. Modelling of the phenyl stearic acid showed that the phenyl group was restricted to certain angle of rotation values, and that the bonds close to the phenyl group were prevented from attaining true rotational isomeric state conformations, gtg defects near the phenyl group were distorted only slightly from their usual angular position, and an additional band in the infrared spectrum of LiPS at 1363 cm-1 has been assigned to this distorted gtg/gtg' defect. The gg defects near the phenyl group have a much greater distortion (and energy) resulting in a much reduced probability of occurrence. The number of gg defects present at the phase transition (< 130°C) was only 75% of that expected for an isotropic n-alkane of equivalent chain length, indicating that the four bonds nearest to the phenyl group have a reduced probability of forming a gg defect. The modelling of the ionic core of LiPS gives a reasonable estimate of between 5.6 to 7.1 A for the core radius. When this is used to calculate the hexagonal cylinder diameter, at room temperature, along with the average chain extension, it gives a value for the cylinder diameter of between 33.9 to 36.8A. The hexagonal lattice parameter determined by X-ray diffraction has a value 35.9A. Also after the LiPS sample has gone through the phase transition beginning at >130°C, the hexagonal lattice parameter is 31.4A while the cylinder diameter lies between 30.2 and 33.2A.Crystalline cadmium stearate was found to contain two crystal forms, orthorhombic which has lattice dimensions of a0=5.05A, b0=7.35A and c0=48.6A and the other eithermonoclinic or triclinic. In the reverse hexagonal phase, the cadmium stearate molecule behaves like an isotropic n-alkane of equivalent chain length. The model used to predict the core radius of divalent metal soaps gives rise to some inconsistencies: the cylinder diameter thus determined gives a result between 28.8A to 31.7A, while the lattice parameter determined by X-ray diffraction gives a value of 36.9A. The assumption that the n-carboxylate ions in a divalent metal soap behave like two independent monovalent metal ion soaps appears to be incorrect.
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George, Rosemary. "Synthesis and conformational studies of indolizines." Thesis, Rhodes University, 1994. http://hdl.handle.net/10962/d1005032.

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The present investigation has involved a kinetic and mechanistic study of the thermal cyclization of 3-acetoxy-3-(2-pyridyl)-2-methylenepropanoate esters and related compounds to 2-substituted indolizines. Substrates for the kinetic study were prepared via the Baylis-Hillmann reaction of pyridine-2-carboxaldehydes with acrylate esters, acrylonitrile and methyl vinyl ketone. The resulting hydroxy compounds were then acetylated to afford the acetoxy derivatives, thermal cyclization of which gave the corresponding 2-substituted indolizines. The cyclization reactions was followed using 'H NMR spectroscopy and were shown to follow firstorder kinetics. The influence of the various substituents on the observed first-order rate constants has been examined and variable temperature studies have permitted evaluation of activation parameters for the formation of methyl indolizine-2-carboxylate and ethyl indolizine-2-carboxylate. An alternative route to 2-substituted indolizines via halogenated derivatives was explored and several halogenated 2-pyridyl derivatives were synthesised and their thermal cyclization to indolizines was attempted. Novel 5-methylindolizine-2-carboxamides were prepared as part of this investigation and dynamic NMR spectroscopy was used to study internal rotation about the amide N-CO bond in these compounds.
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Ambrogi, Martina. "Synthesis, characterization and conformational studies of arylbenzylmaleimides." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2012. http://amslaurea.unibo.it/4251/.

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From the discoveries of Pasteur, stereochemistry has played an increasingly important role in the chemical sciences. In particular conformational study of molecules with axial chirality is object of intense research. Through Dynamic-NMR analysis and simulation of the spectra, the energy rotational barriers value of conformers are obtained. When this barrier is high sufficiently, atropisomeric stable compounds can be reached. They can be separated and used in stereo-synthesis and in packing processes. 3,4-bis-aryl maleimides, in which the aromatic groups are sufficiently bulky, generate atropisomeric stable configurations, that can be isolated at room temperature. The assignment of absolute configurations is performed through ECD analysis and comparison with computational calculations. The biological activities of maleimide derivatives widen the field of atropisomers application also in biological systems.
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Hallman, Kristina. "Asymmetric Catalysis : Ligand Design and Conformational Studies." Doctoral thesis, KTH, Chemistry, 2001. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3275.

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This thesis deals with the design of ligands for efficientasymmetric catalysis and studies of the conformation of theligands in the catalytically active complexes. All ligandsdeveloped contain chiral oxazoline heterocycles.

The conformations of hydroxy- and methoxy-substitutedpyridinooxazolines and bis(oxazolines) during Pd-catalysedallylic alkylations were investigated using crystallography,2D-NMR techniques and DFT calculations. A stabilising OH-Pdinteraction was discovered which might explain the differencein reactivity between the hydroxy- and methoxy-containingligands. The conformational change in the ligands due to thisinteraction may explain the different selectivities observed inthe catalytic reaction.

Polymer-bound pyridinooxazolines and bis(oxazolines) weresynthesised and employed in Pd-catalysed allylic alkylationswith results similar to those of monomeric analogues;enantioselectivities up to 95% were obtained. One polymer-boundligand could be re-used several times after removal of Pd(0).The polymer-bound bis(oxazoline) was also used in Zn-catalysedDiels-Alder reactions, but the heterogenised catalyst gavelower selectivities than a monomeric analogue.

A series of chiral dendron-containing pyridinooxazolines andbis(oxazolines) were synthesised and evaluated in Pd-catalysedallylic alkylations. The dendrons did not seem to have anyinfluence on the selectivity and little influence on the yieldwhen introduced in the pyridinooxazoline ligands. In thebis(oxazoline) series lower generation dendrimers had a postiveon the selectivity, but the selectivity and the activitydecreased with increasing generation.

Crown ether-containing ligands were investigated inpalladium-catalysed alkylations. No evidence of a possibleinteraction between the metal in the crown ether and thenucleophile was discovered.

A new type of catalyst, an oxazoline-containing palladacyclewas found to be very active in oxidations of secondary alcoholsto the corresponding aldehydes or ketones. The reactions wereperformed with air as the re-oxidant. Therefore, this is anenviromentally friendly oxidation method.

Keywords:asymmetric catalysis, chiral ligand,oxazolines, conformational study, allylic substitution,polymer-bound ligands, dendritic ligands, crown ether,oxidations, palladacycle.

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Books on the topic "Conformational studie"

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Schweda, Elke. Structural studies of some bacterial lipopolysaccharides and NMR and conformational studies of some mono- and disaccharide derivatives. Stockholm: Dept. of Organic Chemistry, Arrhenius Laboratory, University of Stockholm, 1987.

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Bryars, Karen Helen. Synthesis, characterisation and conformational studies of six membered platinacycles. [s.l.]: typescript, 1988.

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Herlihy, Kara M. Conformational and biomimetic studies on hydroxamic acids and their metal complexes. Dublin: University College Dublin, 1997.

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Elizabe, Laurent. Conformational and structural studies of urea inclusion compounds and other molecular solids. Birmingham: University of Birmingham, 1998.

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service), SpringerLink (Online, ed. Molecular Conformation and Organic Photochemistry: Time-resolved Photoionization Studies. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012.

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Argent, Richard Harry. Studies on the in vivo processing and in vitro conformational changes of ricin A-chain. [s.l.]: typescript, 1997.

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Holmström, Mikael. Quantitative studies on conformation and trotting gaits in the Swedish Warmblood riding horse. Uppsala: Dept. of Anatomy and Histology, Faculty of Veterinary Medicine, Swedish University of Agricultural Sciences, 1994.

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Studies of the structure of potassium channel KcsA in the open conformation and the effect of anionic lipids on channel inactivation. [New York, N.Y.?]: [publisher not identified], 2019.

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Molecular Conformation And Organic Photochemistry Timeresolved Photoionization Studies. Springer, 2012.

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Duchesne, J. Structural Studies on Nucleic Acids and Other Biopolymers. Elsevier Science & Technology Books, 2012.

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Book chapters on the topic "Conformational studie"

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Teixeira-Dias, J. J. C., L. A. E. Batista Carvalho, and P. J. A. Ribeiro-Claro. "Conformational Studies in Organic Liquids." In Molecular Liquids: New Perspectives in Physics and Chemistry, 147–56. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2832-2_7.

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Reddy, V. Prakash, G. K. Surya Prakash, and Golam Rasul. "Conformational Studies of Cyclobutylmethyl Cations." In ACS Symposium Series, 106–17. Washington, DC: American Chemical Society, 2007. http://dx.doi.org/10.1021/bk-2007-0965.ch006.

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Nikiforovich, G. V., K. Plucinska, W. J. Zhang, J. L. F. Kao, R. Panek, R. Skeean, and G. R. Marshall. "New leads in angiotensin conformational studies." In Peptides, 908–10. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0683-2_305.

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Rone, Rebecca, Frank A. Momany, and Mary Dygert. "Conformational studies on vancomycin using QUANTA/CHARMm." In Peptides, 299–301. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2264-1_108.

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Cornard, J. P., L. Vrielynck, and J. C. Merlin. "Conformational and Spectroscopic Studies of Flavonoid Compounds." In Spectroscopy of Biological Molecules: Modern Trends, 563–64. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_256.

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Oliveira, Vani X., Shirley Schreier, Fabio Casallanovo, Therezinha B. Paiva, Antonio C. M. Paiva, and Antonio Miranda. "Conformational Studies of Angiotensin II Cyclic Analogues." In Peptides: The Wave of the Future, 723–24. Dordrecht: Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0464-0_337.

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Ma, Li-bin, Lu-hua Lai, Zhen-wei Miao, and Xiao-Jie Xu. "Conformational studies of a dodecacyclopeptide in solution." In Peptides, 227–30. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-010-9066-7_65.

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Picone, D., A. M. D’Ursi, M. Saviano, P. A. Temussi, and T. Tancredi. "Conformational studies of melittin in acetonitrile solution." In Peptides 1990, 551–52. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3034-9_231.

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Vangrevelinghe, Eric, Pascal Breton, Nicole Bru, and Luc Morin-Allory. "Conformational Studies of Poly(Methylidene Malonate 2.1.2)." In Molecular Modeling and Prediction of Bioactivity, 393–94. Boston, MA: Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_92.

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Lebl, M., I. Fric, E. E. Sugg, W. L. Cody, and V. J. Hruby. "CONFORMATIONAL STUDIES OF CARBA-ANALOGS OF OXYTOCIN." In Porto Carras, Chalkidiki, Greece, Aug. 31–Sept. 5, 1986, edited by Dimitrios Theodoropoulos, 341–44. Berlin, Boston: De Gruyter, 1987. http://dx.doi.org/10.1515/9783110864243-078.

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Conference papers on the topic "Conformational studie"

1

Parise, L. V., B. Steiner, L. Nannizzi, and D. A. Phillips. "PEPTIDES FROM FIBRINOGENAND FIBRONECTIN CHANGE THE CONFORMATIONOF PURIFIED PLATELET GLYCOPROTEIN IIb-IIIa." In XIth International Congress on Thrombosis and Haemostasis. Schattauer GmbH, 1987. http://dx.doi.org/10.1055/s-0038-1643697.

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Specific amino acid sequences in fibrinogen and fibronectin appear to mediate the binding of these ligands to the glycoprotein (GP) IIb-IIIacomplex in platelets. Thesesequences include LGGAKQAGDV from the y chain of fibrinogen, and RGD(S) from the a chain of fibrinogenand the cell-binding domain of fibronectin. Several recent reports suggest thatfibrinogen and/or peptides with these sequences cause clustering of GPIIb-IIIa on the platelet surface and Na+/H+ exchange in epinephrine-stimulated platelets. Thus, it is possible that occupancy of specific sites on GP Ilb-IIIa affects its conformation, initiating such events. In this study,we determined whether LGGAKQAGDV, RGDS, and related peptides affect the conformation of purified platelet GP IIb-IIIa. Conformational changes in GP IIb-IIIa were evaluated bychanges in proteolytic susceptibility and hydrodynamic properties. Thepurified GP IIb-IIIa complex was fund to be resistant to proteolysis bythrombin. However, pretreatment of GP IIb-IIIa with various peptidesincreased the susceptibility ofGP libα to thrombin-induced proteolysis,as quantitated onpolyacryfamide gels.The order of potency of these peptides was RGDS<LGGAKQAGDV < KGDS < RGES. This order of potency agrees with that for the abilityof these peptides to inhibit 125I-fibrinogen binding to platelets. The effect of the peptides on proteolysis was time-, temperature-, and concentration-dependent; RGDS Induced a half-maximal effect at ˜60μM. Evaluation of the hydrodynamic properties of GP IIb-IIIa showed that LGGAKQAGDV orRGDS, but not RGES, decreased thesedimentation coefficient of GP IIb-IIIa from 8.5S to 7.7 S or7.4, S,respectively. This changewas accompanied by an increase in theStoke’s radius from 73 A to 84 A. These results suggestthat LGGAKQAGDV andRGDS alterthe conformationof the purified GPIIb-IIIa heterodimer complex by causing it to unfold.This change in conformation may be related to changesin the distribution and function of GP IIb-IIIaon the platelet surface that occurwith occupancy ofligand binding sites.
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Golodnizky, Daniel, Carlos E. S. Bernardes, Maya Davidovich-Pinhas, Ronit Bitton, and Yulia Shmidov. "Isotropic liquid state of triacylglycerols: The starting point of fats and oils crystallization." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/ggfh1118.

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Over the years, several models of triacylglycerol (TAG) molecular conformations and bulk arrangements in isotropic liquid state have been proposed and are still up for debate. This organization is the starting state, from which the molecules self-assemble and form the initial stable nucleus, which then grows to form the solid crystal. The current research aims to explore the isotropic liquid state, while focusing on its impact on nucleation and crystal formation. This aim was addressed by implementing experimental methods, such as X-ray diffraction and small-angle X-ray scattering coupled with a computational method, such as molecular dynamics simulation. These techniques were used to study tristearin and triolein as models for saturated and unsaturated TAGs, respectively. Four different conformations were suggested for the two TAGs, and the results showed conformation abundancy in the order: trident (Tr) > chair (Ch) > propeller (Pr) > tuning-fork (Tf). The existence of clusters was demonstrated, each of which exhibited a heterogeneous distribution of conformations. The preferability to find a specific pair of conformations next to each other was analyzed and, surprisingly, it was found that Tf will preferably pair only with Tr although Tf is the preferable conformation in most crystal polymorphs. High general conversion rates from any conformation to another, and high specific conversion rates from and to the Tf conformation were calculated. It is proposed that the high conversion rates observed enable the crystallization process, despite the low proportion of Tf molecules. Overall, the results confirm the formation of specific structures in the liquid state, which combine all previously suggested models and further expand the knowledge using experimental and computational tools.
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Campbell, Blair F., and Joel M. Friedman. "Protein Dynamics and Reactivity in Hemoglobin: Transient Raman and Picosecond Raman Hole Burning Studies." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1986. http://dx.doi.org/10.1364/up.1986.wa5.

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The picosecond geminate recombination of oxygen in hemoglobins is highly responsive to the tertiary structure of the heme environment.1 In particular, the geminate yield changes in response to changes in the heme-proximal histidine geometry as reflected in the frequency of the iron-proximal histidine stretching mode (ν (Fe-His)) . Non-exponential kinetics for the ps geminate recombination are observed.1 Since ν(Fe-His) is the same at 30 ps and 10 ns subsequent to photodissociation, the non-exponential kinetics cannot originate from a subns structural diffusion involving the heme histidine geometry. One alternative explanation is that the dynamics associated with conformational heterogeneity are sufficiently slow that the initial geminate recombination reflects preferential binding to specific substate conformations. Because of the suggested relationship between ν(Fe-His) and the innermost barrier controlling geminate rebinding,3 we have monitored the lineshape of ν(Fe-His) of the surviving population of the deoxyheme photoproduct during the picosecond geminate rebinding in order to determine whether this Raman band is inhomogeneous broadened with respect to functional selectivity. Our preliminary results reveal only a monotonic decrease in the intensity without any change in lineshape. Thus it appears that for ligand binding dynamics that there is no indication of conformational heterogeneity on the 10's of ps time scale at least for the heme-histidine geometry. A similar study at cryogenic temperatures is currently in progress.
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Özişik, Haci, S. Haman Bayari, Semran Sağlam, Angelos Angelopoulos, and Takis Fildisis. "Conformational and Vibrational Studies of Triclosan." In ORGANIZED BY THE HELLENIC PHYSICAL SOCIETY WITH THE COOPERATION OF THE PHYSICS DEPARTMENTS OF GREEK UNIVERSITIES: 7th International Conference of the Balkan Physical Union. AIP, 2010. http://dx.doi.org/10.1063/1.3322345.

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Lim, Manko, Timothy A. Jackson, and Philip A. Anfinrud. "Ultrafast Near-IR Spectroscopy of Carbonmonoxymyoglobin: the Dynamics of Protein Relaxation." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/up.1992.thb3.

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The conformation of a protein often influences its activity, yielding a structure-function relationship. X-ray diffraction studies have shown that the tertiary structures of ligated and deligated myoglobin (Mb) are somewhat different1. Consequently, dissociation of a ligand from Mb triggers a transition between the two tertiary conformations. The potential energy gradient causing this change is developed at the heme; the iron prefers to be in the plane of the porphyrin in ligated Mb but is displaced 0.5 Å from the plane of the porphyrin in deoxy Mb. The dynamics of this conformational transition may influence the dynamics of rebinding ligands, implying that protein dynamics are also functionally important. For example, the dynamics of ligand recombination with Mb following photolysis of MbCO or MbO2 in low-temperature glasses are similar2. In contrast, Mb expurgates CO with far greater efficiency than O2 when photolysis is carried out at biologically important temperatures3. Since protein motion is inhibited at low temperatures, protein relaxation likely accounts for the temperature-dependent difference in the quantum yield of photodissociation. The ability to discriminate against the binding and storage of CO is functionally important as endogenously produced CO would otherwise compete effectively with O2 for binding sites. A steric mechanism for discriminating against the binding of CO, involving the distal histidine, is well known. The dynamics of protein relaxation evidently provide a mechanism for discriminating against the storage of CO. We have investigated the dynamics of protein relaxation in order to probe this mechanism and thereby elucidate the relation between protein dynamics and function.
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Xu, Yangqing, and Gang Bao. "Protein Conformational Changes Under Applied Forces." In ASME 1999 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1999. http://dx.doi.org/10.1115/imece1999-0408.

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Abstract Recent studies confirm that stresses, including that due to gravity, tension, compression, pressure, and shear influence cell growth, differentiation, secretion, movement, signal transduction, and gene expression. Yet, little is known about how cells sense the mechanical stresses or deformations, and convert these mechanical signals into biological or biochemical responses. A possible mechno-chemical coupling mechanism involves protein conformational changes under mechanical forces. Our hypothesis is that mechanical forces can cause large changes of the conformation of proteins, which in turn can influence receptor-ligand binding. To test this hypothesis, molecular dynamics simulations and biochemical assays are performed.
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Keiderling, T. A., S. C. Yasui, P. Pancoska, R. K. Dukor, and L. Yang. "Biopolymer Conformational Studies With Vibrational Circular Dichroism." In OE/LASE '89, edited by Robert R. Birge and Henry H. Mantsch. SPIE, 1989. http://dx.doi.org/10.1117/12.951642.

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Leeson, D. Thorn, and D. A. Wiersma. "Long-Lived Stimulated Photon Echo Studies of Protein and Glass Dynamics." In Spectral Hole-Burning and Related Spectroscopies: Science and Applications. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/shbs.1994.thb1.

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The dynamical behavior of proteins is often interpreted in terms of conformational substates.1 A protein can assume a large number of slightly different structures, separated by conformational barriers. This view is very similar to the description of glass dynamics in terms of two-level systems.2,3 A two-level system (TLS) represents a group of atoms or molecules which can reside in either of two potential energy wells along a conformational coordinate. At very low temperature the TLS can fluctuate between the two potential energy minima through a tunneling process.
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Cierniewski, C. S., and A. Z. Budzynski. "CONFORMATIONAL EQUILIBRIA IN THE γ CHAIN COOH-TERMINUS OF HUMAN FIBRINOGEN." In XIth International Congress on Thrombosis and Haemostasis. Schattauer GmbH, 1987. http://dx.doi.org/10.1055/s-0038-1642935.

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Synthetic peptides and fragments cleaved from native fibrinogen are used in studies to localize binding sites for various ligands. We addressed the question how the native conformation of a selected γ chain segment is affected by scission of the original chain. The conformation of the γ chain COOH-terminus of intact fibrinogen and its various fragments containing this region has been compared by an immunochemical analysis. An antibody population specific for the native epitope within the γ391-405 segment was isolated by affinity chromatography on the corresponding synthetic peptide. Between 19.2 and 22.8% of antibodies were obtained from three different antisera indicating that this region represents one of the major epitopes of native fibrinogen. Anti-γ391-405 antibodies were used to determine the value of Kconf the equilibrium constant for the interconversion of the non-native and native conformations of this epitope. The measurements were done using native fibrinogen, fragments D1 and DD, γ chain and γ391-405 synthetic peptide. In addition, the effect of 5 M guanidine-HCl on the conformation of fragments D1 and DD, which is known to abolish their antipolymerizing activity, was studied. Radioiodinated fibrinogen was used in the determination of Kconf, and quantitative analytical parameters, CI50% and CIs, calculated from competition between 125I-fibrinogen and the fibrinogen derivatives under study for binding to the immunochemically purified antibody. The measurements indicated that the epitope is unperturbed by iodination of fibrinogen and that 38.3% of fragment D1, 8.9% of fragment DD, 3.6% of the γ chain and less than 0.008% of the γ391-405 molecules adopt in aqueous solution the native conformation within the epitope. Denaturation of fragment D1 with 5 M guanidine-HCl affected only slightly the conformation of this γ chain determinant. More significant changes in the conformation were observed when fragment DD was denatured. The results suggest that long-range interactions are necessary for the stabilization of the native structure in the region of fibrinogen that interacts with the antibody and which is in close vicinity to the polymerization site, crosslinking site, and platelet recognition site.
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Chang, Ta-Chau, Chien-Chih Chiang, and Konan Peck. "Conformational Structures of Dye-Oligonucleotides Studied by Satellite Holes." In Biomedical Optical Spectroscopy and Diagnostics. Washington, D.C.: Optica Publishing Group, 2006. http://dx.doi.org/10.1364/bosd.1996.dr5.

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The spectral features of satellite holes in nonphotochemical hole burned spectra provide a promising method to identify different conformational structures of chromophore-oligonucleotides. Different hole burned spectra are observed when a 4,4-difluoro-5-(4-phenyl-l,3-butadienyl)-4-bora-3a,4a-diaza-s-indacene-3-propionic acid, succinimidyl ester (BODIPY) molecule is chemically bound to oligonucleotides of different base compositions, implying that different conformational structures exist among them. The study of satellite holes reveals that the conformational structure of BODIPY-oligonucleotide complexes can be described by the degree of intramolecular hydrogen bonding between the BODIPY and oligonucleotides. In addition, the most possible number of the nucleic acid base in the sequence of oligonucleotide to form an intramolecular hydrogen bond with BODIPY can be determined by the study of satellite holes.
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Reports on the topic "Conformational studie"

1

Hanke, Andreas. Studies of Single Biomolecules, DNA Conformational Dynamics, and Protein Binding. Fort Belvoir, VA: Defense Technical Information Center, July 2008. http://dx.doi.org/10.21236/ada483440.

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Satterthwait, Arnold C. Support of Study Entitled; Conformationally Restricted Synthetic AIDS Vaccine. Fort Belvoir, VA: Defense Technical Information Center, July 1996. http://dx.doi.org/10.21236/ada314736.

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Hunt, Nathaniel George. Theoretical study of the conformation and energy of supercoiled DNA. Office of Scientific and Technical Information (OSTI), January 1992. http://dx.doi.org/10.2172/10150925.

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Luck, Linda A. Substrate Induced Conformational Studies of the Hormone Binding Domain of the Human Estrogen Receptor by Fluorine NMR. Fort Belvoir, VA: Defense Technical Information Center, January 2000. http://dx.doi.org/10.21236/ada378790.

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Caplan, Daniel Franz. NMR studies of the conformation and motion of tetrahydrofuran in graphite intercalation compounds. Office of Scientific and Technical Information (OSTI), November 1991. http://dx.doi.org/10.2172/10107524.

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Meza, J. C., and M. L. Martinez. A numerical study of hybrid optimization methods for the molecular conformation problems. Office of Scientific and Technical Information (OSTI), May 1993. http://dx.doi.org/10.2172/10175387.

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Pople, John A. Small Angle X-ray Scattering Studies of Poly(arylethinylene): Molecular Conformation in Solution and Orientational Ordering in Rod-coil Ionomer Blends. Office of Scientific and Technical Information (OSTI), March 2001. http://dx.doi.org/10.2172/784893.

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Schutt, Timothy C., and Manoj K. Shukla. Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances. Engineer Research and Development Center (U.S.), February 2021. http://dx.doi.org/10.21079/11681/39703.

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Humic acid substances (HAs) in natural soil and sediment environments effect the retention and degradation of insensitive munitions compounds and legacy high explosives (MCs): DNAN, DNi- NH4+, nMNA, NQ, NTO (neutral and anionic forms), TNT, and RDX.A humic acid model compound has been considered using molecular dynamics, thermodynamic integration, and density functional theory to characterize the munition binding ability, ionization potential, and electron affinity compared to that in the water solution. Humic acids bind most compounds and act as both a sink and source for electrons. Ionization potentials suggest HAs are more susceptible to oxidation than the MCs studied. The electron affinity of HAs are very conformation-dependent and spans the same range as the munition compounds. When HAs and MCs are complexed the HAs tend to radicalize first thus buffering MCs against reductive as well as oxidative attacks.
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Lee, Seok-Yong. Structural studies of conformational changes of proteins upon phosphorylation: Structures of activated CheY, CheY-N16-FliM complex, and AAA + ATPase domain of NtrC1 in both inactive and active states. Office of Scientific and Technical Information (OSTI), April 2003. http://dx.doi.org/10.2172/817628.

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Seeman, Jeffrey I., Henry V. Secor, P. J. Breen, V. H. Grassian, and E. R. Bernstein. A Study of Non-Rigid Aromatic Molecules by Supersonic Molecular Jet Spectroscopy: Observation and Spectroscopic Analysis of the Stable Conformations of Various Alkylbenzenes. Fort Belvoir, VA: Defense Technical Information Center, July 1988. http://dx.doi.org/10.21236/ada199409.

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