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Found 311,748 results

Filters: molecular dynamics

Brownian dynamics simulation of peptides with the University of Houston Brownian Dynamics (UHBD) program.
Tongye Shen, Chung F Wong
Methods Mol Biol. 2015.1268:75-87 Print
Source:PubMed
PMID: 25555722 doi:10.1007/978-1-4939-2285-7_5
Use of Molecular Dynamics Simulations in Structure-Based Drug Discovery.
Indrani Bera, Pavan V Payghan
Curr Pharm Des. 2019.25(31):3339-3349 Print
Source:PubMed
PMID: 31480998 doi:10.2174/1381612825666190903153043
Advantages of the Rayleigh-Lowe-Andersen thermostat in soft sphere molecular dynamics simulations.
Martijn G Verbeek, Dietha Smid, Jasper Valentijn, Joop Valentijn
Eur Phys J E Soft Matter. Mar 19, 2022.45(3):27 Electronic
Source:PubMed
PMID: 35305171 doi:10.1140/epje/s10189-022-00173-7
On combining molecular dynamics and stochastic dynamics simulations to compute reaction rates in liquids.
Yin Guo, Donald L Thompson
J Chem Phys. Jan 08, 2004.120(2):898-902 Print
Source:PubMed
PMID: 15267925 doi:10.1063/1.1631255
Effects of Cosolvent and Nonsolvating Solvent on the Structural Dynamics of Organic Electrolytes in Sodium-Ion Batteries.
Yiran Miao, Pengyun Yu, Fan Yang, Yueting Zhao, Haiyan Xu, Jianping Wang
ACS Appl Mater Interfaces. Jan 08, 2025.17(1):1064-1076 Print-Electronic
Source:PubMed
PMID: 39692738 doi:10.1021/acsami.4c16571
Brownian Dynamics, Molecular Dynamics, and Monte Carlo modeling of colloidal systems.
Jim C Chen, Albert S Kim
Adv Colloid Interface Sci. Dec 31, 2004.112(1-3):159-73 Print
Source:PubMed
PMID: 15581559 doi:10.1016/j.cis.2004.10.001
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.
Petros Souvatzis, Anders M N Niklasson
J Chem Phys. Dec 07, 2013.139(21):214102 Print
Source:PubMed
PMID: 24320359 doi:10.1063/1.4834015
Observing reorientation dynamics with Time-Resolved fluorescence and molecular dynamics in varying periodic boundary conditions.
Gouri S Jas, Ed W Childs, C Russell Middaugh, Krzysztof Kuczera
J Biomol Struct Dyn. 2022.40(21):10614-10628 Print-Electronic
Source:PubMed
PMID: 34308794 doi:10.1080/07391102.2021.1947894
Infrared Spectroscopy of Stepwise Hydration Motifs of Sulfur Dioxide.
Chong Wang, Liangfei Fu, Shuo Yang, Huijun Zheng, Tiantong Wang, Jiao Gao, Mingzhi Su, Jiayue Yang, Guorong Wu, Weiqing Zhang, Zhaojun Zhang, Gang Li, Dong H Zhang, Ling Jiang, Xueming Yang
J Phys Chem Lett. Jun 23, 2022.13(24):5654-5659 Print-Electronic
Source:PubMed
PMID: 35708351 doi:10.1021/acs.jpclett.2c01472
Random Matrix Theory in molecular dynamics analysis.
Luigi Leonardo Palese
Biophys Chem. Jan, 2015.196:1-9 Print-Electronic
Source:PubMed
PMID: 25237718 doi:10.1016/j.bpc.2014.08.007
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