Results 251 to 260 of about 8,716,920 (283)

Molecular Dynamics Simulations with NAMD2

2019
X-ray diffraction crystallography is the primary technique to determine the three-dimensional structures of biomolecules. Although a robust method, X-ray crystallography is not able to access the dynamical behavior of macromolecules. To do so, we have to carry out molecular dynamics simulations taking as an initial system the three-dimensional ...
Gabriela, Bitencourt-Ferreira, Walter Filgueira, de Azevedo   +1 more
openaire   +2 more sources

Molecular Dynamics Simulation of Nanoindentation

2004
Molecular dynamics simulations are used to investigate the nucleation and dynamics of dislocations during nanoindentation of a (111) FCC plane. The core structure around the dislocation is visualized by coloring the atoms with deviating coordination number and its Burgers vector is automatically determined.
Michielsen, K, Figge, MT, De Raedt, H, De Hosson, JTM   +3 more
openaire   +2 more sources

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.
openaire   +2 more sources

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
openaire   +2 more sources

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 ...
openaire   +2 more sources

Molecular dynamics simulations of friction

2000
no ...
Chantrenne, Patrice, Raynaud, M, Clapp, Pc, Rifkin, J, Becquart, Cs   +4 more
openaire   +2 more sources

Analysis of aptamer-target binding and molecular mechanisms by thermofluorimetric analysis and molecular dynamics simulation

Frontiers in Chemistry, 2023
Kun-He Zhang
exaly  

Molecular dynamics simulation of the interaction of food proteins with small molecules

Food Chemistry, 2023
Fang Geng, Xia Hu
exaly  

Dynamics of entangled linear polymer melts:  A molecular‐dynamics simulation

Journal of Chemical Physics, 1990
Gary Grest, Kurt Kremer
exaly  

Constant pressure molecular dynamics simulation: The Langevin piston method

Journal of Chemical Physics, 1995
Richard Pastor, Bernard Brooks
exaly