Results 131 to 140 of about 176,064 (165)

Visualization of Molecular Dynamics by Simulation

Annals of the New York Academy of Sciences, 2002
Abstract: The mechanism of formation of methane hydrate is investigated here at a molecular level. The key to whether or not methane hydrates can be formed is the stability of the hydrate structure. This paper deals with a computer simulation of methane hydrate type 1 formation by a molecular dynamics method and an accurate description of the crystal ...
Masahiro, Ota, Yingxia, Qi
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Molecular dynamics simulations of metalloproteins

Current Opinion in Chemical Biology, 2003
Molecular dynamics simulations are now commonly applied to metalloproteins, despite the challenges introduced by the presence of metal ions. Force field parameters are nowadays available also for these 'exotic' atoms and several biological systems have been successfully studied.
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Integrating Molecular Docking and Molecular Dynamics Simulations

2019
Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos, Rafaela S, Ferreira, Ernesto R, Caffarena   +2 more
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Molecular dynamics simulations of biomembrane models

Biospectroscopy, 1997
A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function were introduced by solving the redundancy problem among ...
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Molecular dynamics simulations of friction

2000
no ...
Chantrenne, Patrice, Raynaud, M, Clapp, Pc, Rifkin, J, Becquart, Cs   +4 more
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Molecular dynamics simulation of the interaction of food proteins with small molecules

Food Chemistry, 2023
Fang Geng, Xia Hu
exaly  

Molecular dynamics simulations

2007
Introduction In the previous chapter we saw that the experimental values of physical quantities of a many-particle system can be found as an ensemble average. Experimental systems are so large that it is impossible to determine this ensemble average by summing over all the accessible states in a computer.
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Molecular dynamics simulation in concrete research: A systematic review of techniques, models and future directions

Journal of Building Engineering, 2023
Salim Barbhuiya
exaly  

Interaction mechanism between zein and β-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods

Food Hydrocolloids, 2023
Hujun Xie, Binju Wang, Yuling Song
exaly  

Editorial on molecular dynamics simulations

Proteins: Structure, Function, and Genetics, 2001
openaire   +2 more sources