Results 241 to 250 of about 291,774 (264)

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Chemical Reviews, 2015
Elizabeth Brunk, Ursula Röthlisberger
exaly  

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

Advanced Energy Materials, 2020
Haoqing Ji, Jinqiu Zhou, Yawen Sun
exaly  

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Chemical Reviews, 2019
Jean-Philip Piquemal, Alex Mackerell, Christian Schröder   +2 more
exaly  

High-resolution reversible folding of hyperstable RNA tetraloops using molecular dynamics simulations

Proceedings of the National Academy of Sciences of the United States of America, 2013
Alan Chen, Angel Garcia, Garcia Angel E   +2 more
exaly  

Insights from molecular dynamics simulations and steered molecular dynamics simulations to exploit new trends of the interaction between HIF-1α and p300

Journal of Biomolecular Structure and Dynamics, 2020
Weiwei Han, Jingxuan Zhu, Jiarui Han
exaly  

Molecular mechanics and molecular dynamics simulations of porphyrins, metalloporphyrins, heme proteins and cobalt corrinoids

Coordination Chemistry Reviews, 2002
Helder Marques, Kenneth L Brown
exaly  

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations

Chemical Reviews, 2000
Per-Olof Astrand, Ola Engkvist, Gunnar Karlström   +2 more
exaly  

Molecular Dynamics Simulation

2017
openaire   +1 more source

Molecular scale simulations on thermoset polymers: A review

Journal of Polymer Science, Part B: Polymer Physics, 2015
Chunyu Li, Alejandro Strachan
exaly  

Accelerating quantum molecular simulations

Nature Computational Science, 2022
openaire   +2 more sources