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Letteratura scientifica selezionata sul tema "Molecular dynamics – Congresses"

Autore: Grafiati

Pubblicato: 29 luglio 2024

Ultima modifica: 30 luglio 2024

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Articoli di riviste sul tema "Molecular dynamics – Congresses"

1

Riznichenko, G. Yu, A. A. Anashkina e A. B. Rubin. "VII congress of biophysicists of Russia". Биофизика 68, n. 4 (15 agosto 2023): 831–32. http://dx.doi.org/10.31857/s0006302923040233.

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The problems and results of research in biophysics, which were devoted to the VII Congress of Biophysicists of Russia (Krasnodar, April 17-23, 2023, http://rusbiophysics.ru/db/conf.pl), are discussed. The results of fundamental and applied research in the field of molecular biophysics, cell biophysics, biophysics of complex multicomponent systems were presented at plenary, sectional and poster sessions. The structure and dynamics of biopolymers, the fundamental mechanisms underlying the impact of physicochemical factors on biological systems, membrane and transport processes were actively discussed. Much attention was paid to new experimental methods of biophysical research, methods of bioinformatics, computer and mathematical modeling as essential research tools at all levels of organization of living systems. Along with the fundamental problems of studying the biophysical mechanisms of regulation of processes at the molecular, subcellular and cellular levels, much attention was paid to applied research in the field of biotechnology and environmental monitoring. Works in the field of medical biophysics were especially widely represented. During the Congress, the National Council for Biophysics was formed.

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2

Garratt, Richard C. "Protein structure, dynamics, and function—a 20th IUPAB Congress symposium". Biophysical Reviews 13, n. 6 (11 novembre 2021): 867–69. http://dx.doi.org/10.1007/s12551-021-00889-4.

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3

Whitford, Paul Charles. "Overview of the Biomolecular Association and Dynamics session at the 20th IUPAB congress, 45th Brazilian congress of SBBF, and the 50th annual meeting of SBBq". Biophysical Reviews 13, n. 6 (10 novembre 2021): 863–65. http://dx.doi.org/10.1007/s12551-021-00884-9.

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4

Mochida, Keiichi, Hisashi Tsujimoto e Tetsuo Sasakuma. "Confocal analysis of chromosome behavior in wheat × maize zygotes". Genome 47, n. 1 (1 gennaio 2004): 199–205. http://dx.doi.org/10.1139/g03-123.

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Herein, we profile the first embryonic mitosis in a hybrid of wheat and maize by using a whole-mount genomic in situ hybridization method and immunofluorescence staining with a tubulin-specific antibody. We have successfully captured the dynamics of each set of parental chromosomes in the first zygotic division of the hybrid embryo 24-28 h after crossing. During the first zygotic metaphase, although both sets of parental chromosomes congressed into the equatorial plate of the zygote, the maize chromosomes tended to lag in comparison with the wheat chromosomes. During anaphase, each parental chromosome separated into its sister chromosomes; however, some of the maize chromosomes lagged around the metaphase plate as segregants. The maize sister chromosomes that did move toward the pole showed delayed and asymmetric movement as compared with the wheat ones. Immunological staining of tubulin revealed a bipolar spindle structure in the first zygotic metaphase. The kinetochores of the maize chromosomes that lagged around the metaphase plate did not attach to the spindle microtubules. These results suggest that factors on the kinetochores of maize chromosomes that are required to control chromosome movement are deficient in the zygotic cell cycle.Key words: whole-mount, GISH, chromosome elimination, hybrid embryogenesis.

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Savchenko, Valeri, Elena Parovitchnikova, Irina Demidova, Elena Shuravina, Valentin Isaev, Andrey Miyurin e Sergei Kulikov. "Frequency and Dynamics of Bcr1/Bcr3 Isoforms of PML/RARA Fusion Gene - Results of Russian APL Multicenter Trial." Blood 104, n. 11 (16 novembre 2004): 4388. http://dx.doi.org/10.1182/blood.v104.11.4388.4388.

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Abstract Detection and monitoring of minimal residual disease (MRD) in APL patients has become a routine practice and is essentially important for tailoring the therapeutical intervention. Two major isoforms of PML-RARa fusion gene (bcr1/2 and bcr3) are considered to determine diverse outcome with bcr3 to be less favorable. It was also shown by different study groups that among different ethnic populations the ratio of bcr1/2 and bcr3 varies. The prevalence of bcr1/2 isoform over bcr3 was reported in Latinos and Chinese population: 84% vs 16% and 73% vs 27%, respectively. Less evident but nevertheless convincing tendency was registered in USA (US Intergroup – 63% vs 37%; Memorial Sloan Kettering CRC – 66% vs 34%), Great Britain (MRC – 61% vs 39%), Italy (GIMEMA – 60% vs 40%), Spain (PETHEMA – 56% vs 44%) (Santillana S. et al Joint International Congress on APL, Rome, 2001, abstr P2.14; Dan Douer et al BJH, 2003, p.563–570). The analysis of PML-RARa transcript in 66 APL patients included in the Russian Multicenter trial revealed the inverse (statistically significant from mentioned above) ratio with 37 patients (56%) bearing bcr3 isoform and 29 (44%) – bcr1/2. There is no exact explanation for these findings but it may be due to low numbers of cases and perhaps to certain environmental and/or ethnic reasons. The treatment results in these 66 APL patients are very similar to usually reported with 7+3+ATRA protocols – 91% CR rate with 75% molecular CR after the first and 96% - after the second course. The OS and DFS do not differ according to the isoform and constitute 77% and 80% at 3 years, respectively. It is worth to stress that close monitoring of MRD (3–15 probes per patient) revealed different time adjusted dynamics in the molecular relapse incidence for bcr1/2 and bcr3 isoform. It was equal at each month during the whole period of follow-up (36 mo from treatment start) for bcr1/2 patients, and clustered in two periods (3–12 mo) and (20–36 mo) for bcr3 patients with 8 months of absence of positive signal. So we may suppose that each isoform of PML-RARa fusion gene determines its distinctive course of MRD while standard APL treatment. This data once again shows discrepancies in the biological features of APL with bcr1/2 and bcr3 isoforms.

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6

Buner, F., e M. Puigcerver. "XXXth IUGB Congress and Perdix XIII". Animal Biodiversity and Conservation 35, n. 2 (dicembre 2012): 153–54. http://dx.doi.org/10.32800/abc.2012.35.0153.

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The 30th Congress of the International Union of Game Biologists (IUGB) and Perdix XIII was held at the ‘Hotel Juan Carlos I’ in Barcelona, Spain, from 5 to 9 September 2011. The event was organised by the University of Barcelona, the Regional Government of Catalonia Department of Agriculture, Farming, Fish, Food and Environment, the Spanish Institute of Game Resources Research (IREC), and the British Game and Wildlife Conservation Trust. Every two years since the mid–1950s, the International Union of Game Biologists (IUGB) has brought together international wildlife biologists, forestry scientists, veterinarians, game managers, hunters and others with an interest in game or wildlife biology. The IUGB encourages the exchange of scientific and practical knowledge in the field of game and wildlife management, the broad field of game biology, and international co–operation in game and wildlife management. The aim of the conference is to build bridges between scientists, wildlife managers and authorities, and those studying the human dimensions of wildlife management. Following the meetings in Limassol (Cyprus) in 2001 and Braga (Portugal) in 2003, Perdix XIII joined the IUGB Congress series for the third time in its history. Founded in the 1960s, the Perdix series has traditionally attracted partridge, quail and francolin researchers and conservationists from across Europe and North America. To make the Perdix series even more attractive to gamebird biologists, specialists in any Galliform species —whether pheasants, cracids, megapodes or grouse— is welcomed. This joint congress provided a forum to share current developments in gamebird and mammal wildlife research and management, offering an excellent opportunity to identify research gaps, to determine conservation action needs, and to co–ordinate research projects. The congress was attended by 397 researchers and wildlife managers from 37 different countries from the five continents, and included many of the world’s leading wildlife biologists. The general topic was ‘Human–wildlife conflicts and peace-building strategies’. The objective was to summarise the general philosophy of the organising and scientific committees to try to overcome the simple collection of problems derived from human–wildlife interactions by proposing solutions on the basis of scientific knowledge of wildlife and management. A total of 260 contributions were presented. Sixty–eight Perdix XIII communications were related to galliform species (38 oral communications and 30 posters). Additionally, keynote plenary lectures were given by renowned experts, each of whom opened one of the eight main topics of the Conference: – First plenary session: ‘Veterinary aspects of wildlife and conservation’ Bushmeat hunting regulates ebola emergence. Speaker: Dr. Peter D. Walsh – Second plenary session: ‘Species extinctions and population dynamics’ Galliform species and species extinctions: what we know and what we need to know. Speaker: Dr. Philip K. J. McGowan Third plenary session: ‘Wildlife law and policy’ Policy responses to human-wildlife conflicts. A perspective from the convention of migratory species (CMS). Speaker: Dr. Borja Heredia – Fourth plenary session: ‘Conservation and management of migratory species’ Conservation and management of the Common quail (Coturnix coturnix) in Europe: past, present and future. Speaker: Dr. Manel Puigcerver – Fifth plenary session: ‘Wildlife biology, behaviour and game species management’ The Grey partridge in the UK: population status, research, policy and prospects . Speaker: Dr. Nicholas Aebischer – Sixth plenary session: ‘Interactions humans–wildlife’ Managing conflicts between conservation and gamebird management. Speaker: Dr. Steve Redpath – Seventh plenary session: ‘Methodologies, models and techniques’ Molecular genetic tools and techniques for improving management of wildlife and game species. Speaker: Dr. Lisette Waits – Eigth plenary session: ‘Human dimensions of game wildlife management’ Sustainable hunting: an exploration along ecological and social dimensions. Speaker: Dr. John Linnell Of these eight lectures, four were clearly focused on Galliformes species and the others were of general interest to the audience. Six specific workshops were also presented during the Conference, three of which were of particular interest to Perdix attendees: – Sustainable management of migratory birds – what may hunters and game biologists expect from each other?, led by Dr. Yves Lecocq and Dr. Conor O’Gorman. – GALLIPYR: Pyrenean Network for the mountain game fowl, led by Dr. Virginie Fabre (geieforespir@forespir.com) and sponsored by the GALLIPYR INTERREG Project. – Reconciling agricultural management, small game production and biodiversity conservation: recommendations for the CAP reform, led by Drs. J. Viñuela, F. Casas, F. Ros, D. Villanúa, P. Ferreras, J. Torres, I. Leranoz, J. Ardaiz, V. Alzaga, A. Cormenzana and E. Castién. Further information can be found on the Conference web page (www.iugb2011.com) where the final programme, the abstract book (in PDF format), and extended abstracts of some contributions can be downloaded. Some of the most outstanding contributions, selected by the scientific committee of the Conference, are now published in this special issue of the international scientific journal Animal Biodiversity and Conservation. We wish to thank the scientific and organising committees, the sponsors, and the participants for making this meeting such an interesting, friendly and highly valuable event.

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Delahaye, Celia, Anne Casanova, Estelle Clermont-Tarenchon, Aurelia Doussine, Juan-Pablo Cerapio, Anaïs Anton, Emma Devienne et al. "Abstract LB094: Assessment of minimal residual disease in lung cancer patients treated with osimertinib using liquid biopsy". Cancer Research 84, n. 7_Supplement (5 aprile 2024): LB094. http://dx.doi.org/10.1158/1538-7445.am2024-lb094.

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Abstract Purpose: Drug tolerance has emerged as one of the major mechanisms driving resistance to targeted therapies (TT), but a comprehensive understanding of the dynamics and molecular heterogeneity underlying the adaptive drug response in patients is still lacking. Here, we used iterative liquid biopsies from osimertinib-treated lung cancer patients to monitor and characterize minimal residual disease (MRD) using both circulating tumor DNA (ctDNA) and circulating tumor cells (CTC). Experimental design: LUNG-RESIST (NCT04222335) is a prospective research study enrolling EGFR-mutant adenocarcinoma patients treated by osimertinib frontline. We collected blood samples at baseline, 1 month and every 3 months until progression. CtDNA was used to monitor the initial EGFR mutation (EGFRm) by digital PCR, and to identify new potential biomarkers of resistance by next-generation sequencing (NGS). CTC were enriched and isolated based on their size, absence of leucocyte staining and viability, to perform single-cell transcriptomic and genomic analyses. Results: 40 patients have been enrolled with a median progression-free survival (mPFS) of 14.5 months (95%CI, 8.5-24.5 months). 28/40 (70%) patients had detectable EGFRm in ctDNA at baseline, and decreased ctDNA level could be measured in 25/26 (96%) patients after 1 month of treatment, with a complete clearance in 15/26 (58%) patients. 7/11 (64%) patients without clearance at 1 month relapsed within 9 months. Clinical relapse could be anticipated 3 months ahead based on ctDNA increase for 9/20 (45%) patients. CTC-like cells have been collected at baseline and MRD (between 1 and 3 months) from respectively 31/40 (78%) and 29/40 (73%) patients, and at clinical progression for 12/22 (54%) patients who relapsed, for a total number of 1,510 cells. The number of CTC-like cells decreased after 1 month of treatment in 18/29 (62%) patients, and increased again in 7/12 (58%) patients at the time of clinical relapse. The results of NGS analyses on ctDNA and single-cell transcriptomic and genomic analyses on CTC will be presented at the congress, and should provide a better insight into the dynamics of molecular events occurring throughout the adaptive response in patients. Conclusion: We report the first molecular profiling of both ctDNA and CTC during the adaptive response to osimertinib in lung cancer patients. Monitoring the response and predicting the clinical outcome for EGFR-mutant lung cancer patients undergoing TT treatment can be done using ctDNA level as a biomarker. The isolation of CTC-like cells represents a non-invasive approach to study drug tolerance and ultimately develop new combinatory treatments to prevent relapse. Citation Format: Celia Delahaye, Anne Casanova, Estelle Clermont-Tarenchon, Aurelia Doussine, Juan-Pablo Cerapio, Anaïs Anton, Emma Devienne, Vincent Dongay, Julie Milia, Gilles Favre, Olivier Calvayrac, Anne Pradines, Julien Mazieres. Assessment of minimal residual disease in lung cancer patients treated with osimertinib using liquid biopsy [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2024; Part 2 (Late-Breaking, Clinical Trial, and Invited Abstracts); 2024 Apr 5-10; San Diego, CA. Philadelphia (PA): AACR; Cancer Res 2024;84(7_Suppl):Abstract nr LB094.

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Lee, Soo Chan, e Joseph Heitman. "Function of Cryptococcus neoformans KAR7 (SEC66) in Karyogamy during Unisexual and Opposite-Sex Mating". Eukaryotic Cell 11, n. 6 (27 aprile 2012): 783–94. http://dx.doi.org/10.1128/ec.00066-12.

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ABSTRACTThe human basidiomycetous fungal pathogenCryptococcus neoformansserves as a model fungus to study sexual development and produces infectious propagules, basidiospores, via the sexual cycle. Karyogamy is the process of nuclear fusion and an essential step to complete mating. Therefore, regulation of nuclear fusion is central to understanding sexual development ofC. neoformans. However, our knowledge of karyogamy genes was limited. In this study, using a BLAST search with theSaccharomyces cerevisiae KARgenes, we identified fiveC. neoformanskaryogamy gene orthologs:CnKAR2,CnKAR3,CnKAR4,CnKAR7(orCnSEC66), andCnKAR8. There are no apparent orthologs of theS. cerevisiaegenesScKAR1,ScKAR5, andScKar9inC. neoformans. Karyogamy involves the congression of two nuclei followed by nuclear membrane fusion, which results in diploidization. ScKar7 (or ScSec66) is known to be involved in nuclear membrane fusion. InC. neoformans,kar7mutants display significant defects in hyphal growth and basidiospore chain formation during botha-α opposite and α-α unisexual reproduction. Fluorescent nuclear imaging revealed that duringkar7×kar7bilateral mutant matings, the nuclei congress but fail to fuse in the basidia. These results demonstrate that theKAR7gene plays an integral role in both opposite-sex and unisexual mating, indicating that proper control of nuclear dynamics is important.CnKAR2was found to be essential for viability, and its function in mating is not known. No apparent phenotypes were observed during mating ofkar3,kar4, orkar8mutants, suggesting that the role of these genes may be dispensable forC. neoformansmating, which demonstrates a different evolutionary trajectory for theKARgenes inC. neoformanscompared to those inS. cerevisiae.

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Torres, Jorge Z., Kenneth H. Ban e Peter K. Jackson. "A Specific Form of Phospho Protein Phosphatase 2 Regulates Anaphase-promoting Complex/Cyclosome Association with Spindle Poles". Molecular Biology of the Cell 21, n. 6 (15 marzo 2010): 897–904. http://dx.doi.org/10.1091/mbc.e09-07-0598.

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In early mitosis, the END (Emi1/NuMA/Dynein-dynactin) network anchors the anaphase-promoting complex/cyclosome (APC/C) to the mitotic spindle and poles. Spindle anchoring restricts APC/C activity, thereby limiting the destruction of spindle-associated cyclin B and ensuring maintenance of spindle integrity. Emi1 binds directly to hypophosphorylated APC/C, linking the APC/C to the spindle via NuMA. However, whether the phosphorylation state of the APC/C is important for its association with the spindle and what kinases and phosphatases are necessary for regulating this event remain unknown. Here, we describe the regulation of APC/C-mitotic spindle pole association by phosphorylation. We find that only hypophosphorylated APC/C associates with microtubule asters, suggesting that phosphatases are important. Indeed, a specific form of PPP2 (CA/R1A/R2B) binds APC/C, and PPP2 activity is necessary for Cdc27 dephosphorylation. Screening by RNA interference, we find that inactivation of CA, R1A, or R2B leads to delocalization of APC/C from spindle poles, early mitotic spindle defects, a failure to congress chromosomes, and decreased levels of cyclin B on the spindle. Consistently, inhibition of cyclin B/Cdk1 activity increased APC/C binding to microtubules. Thus, cyclin B/Cdk1 and PPP2 regulate the dynamic association of APC/C with spindle poles in early mitosis, a step necessary for proper spindle formation.

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Desai, Anand, Sanket Mahajan, Ganesh Subbarayan, Wayne Jones, James Geer e Bahgat Sammakia. "A Numerical Study of Transport in a Thermal Interface Material Enhanced With Carbon Nanotubes". Journal of Electronic Packaging 128, n. 1 (10 maggio 2005): 92–97. http://dx.doi.org/10.1115/1.2161231.

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Power dissipation in electronic devices is projected to increase over the next 10years to the range of 150-250W per chip for high performance applications. One of the primary obstacles to the thermal management of devices operating at such high powers is the thermal resistance between the device and the heat spreader or heat sink that it is attached to. Typically the in situ thermal conductivity of interface materials is in the range of 1-4W∕mK, even though the bulk thermal conductivity of the material may be significantly higher. In an attempt to improve the effective in situ thermal conductivity of interface materials nanoparticles and nanotubes are being considered as a possible addition to such interfaces. This paper presents the results of a numerical study of transport in a thermal interface material that is enhanced with carbon nanotubes. The results from the numerical solution are in excellent agreement with an analytical model (Desai, A., Geer, J., and Sammakia, B., “Models of Steady Heat Conduction in Multiple Cylindrical Domains,” J. Electron. Packaging (to be published)) of the same geometry. Wide ranges of parametric studies were conducted to examine the effects of the thermal conductivity of the different materials, the geometry, and the size of the nanotubes. An estimate of the effective thermal conductivity of the carbon nanotubes was used, obtained from a molecular dynamics analysis (Mahajan, S., Subbarayan, G., Sammakia, B. G., and Jones, W., 2003, Proceedings of the 2003 ASME International Mechanical Engineering Congress and Exposition, Washington, D.C., Nov. 15–21). The numerical analysis was used to estimate the impact of imperfections in the nanotubes upon the overall system performance. Overall the nanotubes are found to significantly improve the thermal performance of the thermal interface material. The results show that varying the diameter of the nanotube and the percentage of area occupied by the nanotubes does not have any significant effect on the total temperature drop.

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Libri sul tema "Molecular dynamics – Congresses"

1

1955-, Broeckhove Jan, Lathouwers Luc 1951-, North Atlantic Treaty Organization. Scientific Affairs Division. e NATO Advanced Research Workshop on Time-dependent Quantum Molecular Dynamics: Theory and Experiment (1992 : Snowbird, Utah), a cura di. Time-dependent quantum molecular dynamics. New York: Plenum Press, 1992.

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EPS Southern European School of Physics (1st 1991 Avila, Spain). Dynamical processes in molecular physics: First EPS Southern European School of Physics, Avila, Spain, 1-14 September 1991. A cura di Delgado-Barrio G e European Physical Society. Bristol, England: Institute of Physics Pub., 1993.

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3

G, Smeyers Yves, a cura di. Structure and dynamics of non-rigid molecular systems. Dordrecht: Kluwer Academic Publishers, 1995.

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E, Yurtsever, e NATO Advanced Study Institute on 'Frontiers of Chemical Dynamics' (1994 : Kemer, Kemer Bucağı, Antalya İli, Turkey), a cura di. Frontiers of chemical dynamics. Dordrecht: Kluwer Academic Pubs., 1995.

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NATO Advanced Research Workshop on Magnetic Molecular Materials (1990 Il Ciocco, Italy). Magnetic molecular materials. Dordrecht: Kluwer Academic Publishers, 1991.

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NATO Advanced Research Workshop on Structure and Dynamics of Weakly Bound Molecular Complexes (1986 Acquafredda di Maratea, Italy). Structure and dynamics of weakly bound molecular complexes. Dordrecht: D. Reidel Pub. Co., 1987.

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Portugal) International Symposium on Molecular Beams (20th 2003 Lisbon. XX International Symposium on Molecular Beams: MB' 2003 : June 8-13, 2003, Altis Park Hotel, Lisbon, Portugal : book of abstracts. Lisbon, Portughal: Universidade Nova de Lisboa, Faculdade de Ciências e Tecnologia, 2003.

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Sergio, Carrà, Rahman N. K e International Institute for Pure and Applied Chemistry., a cura di. From molecular dynamics to combustion chemistry: Trieste, Italy, 16-20 December 1991 : workshop under the auspices of the International Institute for Pure and Applied Chemistry, Trieste, Italy. Singapore: World Scientific, 1992.

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Chaer, Nascimento Marco Antonio, a cura di. Molecular modeling: The chemistry of the XXI century : Rio de Janeiro, Brazil, May 25-27, 1992. Singapore: World Scientific, 1994.

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NATO Advanced Study Institute on "Biopolymers Structure and Dynamics" (1986 Erice, Italy). Structure and dynamics of biopolymers. Dordrecht: Nijhoff, 1987.

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Capitoli di libri sul tema "Molecular dynamics – Congresses"

1

Heyes, Stephen J., e Christopher M. Dobson. "NMR Studies of Dynamics in Molecular Crystals". In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 369. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_193.

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Medycki, W., e N. Piślewski. "Molecular Dynamics in [N(CH3)4]3Bi2Cl9". In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 579–80. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_304.

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Ravindranath, G., K. Venu e V. S. S. Sastry. "Molecular Dynamics in 40.9 — Proton Spin Relaxation Study". In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 339–40. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_175.

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Lazzeretti, Paolo. "On the definition of molecular dynamic magnetizability". In 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014), 57–67. Berlin, Heidelberg: Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-662-49221-5_7.

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Siripurapu, Ravi Kiran, Jerzy A. Szpunar e Barbara Szpunar. "Molecular Dynamics Study of Zirconium and Zirconium Hydride". In Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing, 3119–26. Cham: Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-48764-9_384.

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Stankowski, Jan. "Molecular Dynamics and Phase Transitions in Solids Studied by ESR". In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 510. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_266.

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Idziak, S., e N. Piślewski. "Molecular Dynamics in Dimethylmalonic Acid Crystal as Studied by NMR". In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 598–99. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_315.

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Tran, Anh V., e Yan Wang. "A Molecular Dynamics Simulation Mechanism with Imprecise Interatomic Potentials". In Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015), 131–38. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-48170-8_16.

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Tran, Anh V., e Yan Wang. "A Molecular Dynamics Simulation Mechanism with Imprecise Interatomic Potentials". In Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015), 131–38. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2015. http://dx.doi.org/10.1002/9781119139508.ch16.

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Erofeev, L. N., V. G. Shteinberg e B. A. Shumm. "NMR-study of molecular dynamics in some proton and organic conductors." In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 498. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_260.

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Atti di convegni sul tema "Molecular dynamics – Congresses"

1

Tagaya, Yoichi, Yasunaga Mitsuya, Susumu Ogata, Hedong Zhang e Kenji Fukuzawa. "A Simulation Method for Spreading Dynamics of Molecularly Thin Lubricant Films on Magnetic Disks Using Bead-Spring Model". In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64393.

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An effective simulation technique for describing the spreading properties of molecularly thin lubricant films on magnetic disks has been developed. We propose a molecular precipitation method that can simulate initial molecule arrangement of the films dip-coated onto the disks. Reptation and Rouse models as the model of the molecular motion, and molecular insertion and molecular precipitation methods as the method for putting molecules in initial positions were compared. From the results of the spreading profiles and diffusion coefficients, it has been revealed that the molecular precipitation method combined with the Rouse model is effective in simulating the spreading of the lubricant films.

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Xu, Dongyan, Deyu Li e Yongsheng Leng. "Molecular Dynamics Simulations of Water and Ion Structures Near Charged Surfaces". In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-42536.

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Extensive research has been devoted to nanofluidics in the past decade because of its potential applications in single molecule sensing and manipulations. Fundamental studies have attracted significant attention in this research field since the success of nanofluidic devices depends on a thorough understanding of the fluidic, ionic, and molecular behavior in highly confined nano-environments. In this paper, we report on molecular dynamics simulations of the effect of surface charge densities on the ion distribution and the water density profile close to a charged surface. We demonstrate that surface charges not only interact with mobile ions in the electrolyte, but also interact with water molecules due to their polarizability, and hence influence the orientation of water molecules in the near wall region. For the first time, we show that as the surface charge density increases, the water molecules within ∼ 5 Å of the {100} silicon surface will evolve from one layer into two layers. Meanwhile, the orientation of the water molecules is more aligned instead of randomly distributed. This layering effect may have important implications on electroosmotic flow through nanochannels and heat transfer across the solid-liquid interface.

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Chong, W. W. F., e M. Teodorescu. "Fast Converging Model for Load and Shear of Molecularly Thin Surface Films". In ASME 2012 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/imece2012-87852.

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Predicting the contact load and the shear losses in a narrow conjunction separated by a molecularly thin fluid layer must account for a significant number of factors: the chemical composition of the fluid and solid boundaries, the length of molecular chains, the intermolecular forces, the concentration of different species of molecules in the mixture, molecule-to-surface adsorption and surface topography. The most commonly used solutions to this problem either neglect a significant part of the participating phenomena or are computationally expensive (e.g. molecular dynamics simulations). The current paper proposes a statistical mechanics model, which predicts the behavior of a molecularly thin film confined within a nano-scale conjunction. The advantage of this approach is that it is fast converging (semi-analytic) and all the aforementioned phenomena could be accounted for, within a single frame-work. The model is tested for an idealized bimolecular fluid and it was found that it can predict the influence of the packing fraction and the concentration ratio over the discontinuous discharge of fluid out of the a nano-scale conjunction. The main application is accurate prediction of the shear stress-induced losses in a nano-scale contact (e.g. between asperities on opposite sides of a tribological conjunction) and modern drug delivery techniques (e.g. transdermal drug delivery patches).

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Ogata, Susumu, Yasunaga Mitsuya, Hedong Zhang e Kenji Fukuzawa. "Simulations for Nanoscale Meniscus Formation and Rupture by Using Molecular Dynamics". In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63607.

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To investigate the dynamic behaviors of nanoscale meniscus intervening between a solid surface and a probe tip of a scanning probe microscope in molecular scale, meniscus formation and rupture process were simulated by using molecular dynamics method. Lennard-Jones molecules were used to model both the lubricant film and the solid probe, and the techniques to analyze the normal force exerting between the film and the probe were introduced to identify the meniscus formation time and the meniscus elongation. We clarified that the meniscus formation time became longer for wider spacings between the film surface and the probe, and that the meniscus elongation became longer for larger probe retracting velocity.

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LeDuc, Philip, Bryan Pfister, Yangqing Xu, Denis Wirtz e Gang Bao. "In Situ Dynamics of Concentrated DNA Molecules in a Shear Flow". In ASME 1999 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1999. http://dx.doi.org/10.1115/imece1999-0369.

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Abstract Polymer dynamics has been studied for many years because of its importance in many areas including materials, mechanics, biology, and medicine (Munk, 1989; Hoffman, et al., 1984). The dynamics of macromolecules in shear flow has been studied using light scattering and birefringence, but the effect of shear on the dynamics of individual polymers is not well understood (Doi & Edwards, 1986; de Gennes, 1991; de Gennes, 1997). Recently we studied the conformational changes of DNA molecules under shear in dilute concentration (LeDuc et al., 1998). Here we report the observations of the dynamics of fluorescently-labeled DNA molecules in a shear flow with increased concentration. Under a controlled shear flow, these flexible polymers exhibit various extended conformations, which range from parallel to perpendicular in orientation when compared to the flow direction. The amount of stretching that occurs in these experiments is found to be less than that for the dilute concentrations of the DNA solutions. Further, the stretching of the molecular solutions is found even at shear rates much smaller than the inverse of the relaxation time of the molecule. The in situ observations also reveal the effect of polymer concentration on the entanglement of macromolecules. These results provide insight into the behavior of individual and concentrated polymer molecules under shear and help further development of models for polymer dynamics (Perkins, et al., 1994; Smith, et al., 1992; Wirtz, 1995).

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Elapolu, Mohan S. R., e Alireza Tabarraei. "Stress Corrosion Cracking of Graphene". In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23842.

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Abstract We use molecular dynamics (MD) simulations to study the stress corrosion cracking (SCC) of monolayer graphene sheets with an initial edge cracks. Two types of edge cracks are considered in the simulations; one with armchair edges and another one with zigzag edges. All the simulations are conducted at 300 K and the corrosive environment is O2 molecules. Tensile stresses are induced in the graphene sheet by applying mode–I loading. To understand the mechanism of the sub–critical crack growth during SCC, we expose the graphene sheets to O2 molecules at strains of 0.047 and 0.076. Our MD simulations capture the chemisorption process between the O2 molecules and pre–stressed graphene sheet. Oxygen molecules react with carbon radicals at the edges of the crack tip and gets adsorbed to the graphene surface. The atomic stresses in the vicinity of crack tip relaxes due to the adsorption of O2 molecule. Our results show that the reaction of O2 molecules with the carbon radicals at the crack tip can cause the failure of C–C bonds which leads to the sub critical cracking.

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Daun, K. J., M. Karttunen e J. T. Titantah. "Molecular Dynamics Simulation of Thermal Accommodation Coefficients for Laser-Induced Incandescence Sizing of Nickel Nanoparticles". In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-64747.

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While time-resolved laser-induced incandescence is most often used to characterize the size and concentration of aerosolized carbonaceous particles, it has recently been applied to aerosols containing metal nanoparticles. This calculation requires the thermal accommodation coefficient, however, which is often difficult to determine experimentally. This paper presents a molecular dynamics investigation of the thermal accommodation coefficient between laser-energized nickel nanoparticles immersed in argon, and the underlying the gas-surface scattering physics. The predicted interaction between gas molecules and the laser-energized surface depends strongly on the potential between the gas molecule and a surface atom: a Lennard-Jones 6–12 potential derived using the Lorentz-Berthelot combination rules overestimates the potential well due to a bond-order effect in the nickel, resulting in strong trapping-desorption and near-perfect thermal accommodation. A Morse potential with parameters obtained directly from ab initio free energies predicts a relatively brief interaction between the gas molecule and nickel surface, on the other hand, and a lower thermal accommodation coefficient similar to experimentally-derived values for laser-energized iron nanoparticles in argon reported in the literature.

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Xu, X. P. "Dynamic Fracture via Molecular Dynamics and Cohesive Finite Element Method". In ASME 1996 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/imece1996-1397.

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Abstract Dynamic fracture is investigated using molecular dynamics and cohesive finite element approaches. The molecular dynamics technique is based on the motion of a given number of atoms governed by their mutual interatomic interactions that are described by interatomic potentials. Using million atom systems, many recent laboratory findings occur in our simulation experiments. With every atomistic degree of freedom being accounted for, microscopic processes are identified. The continuum formulation involves specifying a set of cohesive surfaces. Each cohesive surface is described by a traction-displacement relation that allows for the creation of new free surface. The solid under consideration has inhomogeneities randomly distributed. Results for crack growth and branching are in accord with experimental observations. Some discussion on coupling continuum finite element and molecular dynamics is also presented.

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Zheng, Zhuoyuan, Akash Singh e Yumeng Li. "Molecular Dynamic Simulation Study on Soy Protein As Drug Delivery Vehicle". In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23590.

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Abstract Protein-based drug carriers are promising candidates for efficient drug delivery among the available potential colloidal carrier systems, due to their low cytotoxicity, abundance, renewability, diverse functional groups and interactions, and high drug loading capacity, etc. In this study, molecular dynamics (MD) simulations are performed to study the mechanisms of 11S molecule of soy protein as drug delivery vehicle to attach allyl isothiocyanate (AITC) and doxorubicin (DOX) drugs. The intermolecular interactions between protein and drugs are investigated; and the loading capacities of the protein molecules are calculated and compared with experiments. It is found that, for the AITC system, both nonpolar and polar residues of protein have the ability to adsorb AITCs; particularly, the polar residues serve as the primary active sites for the stable attachment of the drug molecules through the electrostatic (dipole-dipole) interactions. For the DOX system, however, the main driving force become the π-π stacking (the van der Waals interactions) among the aromatic rings of DOX and protein. In addition to pristine protein, different denaturation processes are found to be able to increase the exposure of active sites, therefore, enhance the loading efficiency of the protein carriers.

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Bin Shahadat, Muhammad Rubayat, AKM M. Morshed, Amitav Tikadar, Titan C. Paul e Jamil A. Khan. "Nano Sized Bubble Formation, Growth and Collapse in Liquid Water by Central Heating: A Molecular Dynamics Simulation". In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11794.

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Abstract Non-equilibrium Molecular Dynamics (NEMD) Simulation has been employed to investigate the nanobubble generation, growth and collapse in liquid water. The center molecules (240 water molecule) of the simulation domain were heated at five different temperatures (400K, 800K, 1500K, 2100K and 2800K) by velocity scaling for a very short period of time and the radius of the nano sized bubble was calculated. At 400K temperature, no nano bubble is formed but as temperature increases, nano bubble forms and the radius of the nano bubble increases. TIP-3P potential model has been used to predict the structural parameters of water molecules. The SHAKE algorithm has been employed to hold the bonds of O-H and H-O-H as rigid. The results obtained from the simulation were then compared with the results got from Rayleigh-Plesset Equation in order to show the discrepancy of MD simulation and the Hydrodynamic model. The simulation results indicate that Rayleigh-Plesset equation is not valid for prediction the formation, growth and collapse of nano bubble in liquid water because of its uncertainty in predicting the surface tension and ignoring the viscosity.

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