Results 231 to 240 of about 291,774 (264)

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 Simulations

2022
Judit E. Šponer, Jiří Šponer
openaire   +2 more sources

Making it Rain: Cloud-Based Molecular Simulations for Everyone

Journal of Chemical Information and Modeling, 2021
Poleto M D, Rodrigo Ligabue-Braun, Conrado Pedebos   +2 more
exaly  

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides

Journal of Agricultural and Food Chemistry, 2022
Abraham Vidal-Limon, JOSÉ Eleazar Aguilar-Toalá, Andrea M Liceaga   +2 more
exaly  

Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes

International Journal of Molecular Sciences, 2021
Łukasz Szeleszczuk, Anna Helena Mazurek, Tomasz Gubica   +2 more
exaly  

TorchMD: A Deep Learning Framework for Molecular Simulations

Journal of Chemical Theory and Computation, 2021
Toni Giorgino, Cecilia Clementi, Andreas Kramer   +2 more
exaly  

Molecular simulation

2021
openaire   +2 more sources

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

Journal of Chemical Information and Modeling, 2021
Alessia C G Weiss, Margarida Costa Gomes, Tamar Greaves   +2 more
exaly  

Molecular simulation

Fluid Phase Equilibria, 2019
Jeffrey Potoff, Ioannis Economou
openaire   +1 more source

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

Chemical Reviews, 2022
Zhongheng Fu, Qiang Zhang, Xiang Chen
exaly