Results 361 to 370 of about 8,584,903 (389)

Constant pressure molecular dynamics simulation: The Langevin piston method

, 1995
S. Feller, Yuhong Zhang, R. Pastor, B. Brooks   +3 more
semanticscholar   +1 more source

Water Determines the Structure and Dynamics of Proteins

Chemical Reviews, 2016
Marie-Claire Bellissent-Funel, Ali A Hassanali, Martina Havenith   +2 more
exaly  

Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co

, 1992
M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos   +4 more
semanticscholar   +1 more source

Water Dynamics in the Hydration Shells of Biomolecules

Chemical Reviews, 2017
Damien Laage, Thomas Elsaesser, James T Hynes   +2 more
exaly  

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.

Journal of Chemical Theory and Computation, 2013
Romelia Salomón-Ferrer, A. Götz, D. Poole, S. Le Grand, R. Walker   +4 more
semanticscholar   +1 more source

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Chemical Reviews, 2018
Basile F E Curchod, Todd J Martinez
exaly  

Molecular Dynamics

2016
P. Sneha, C. George Priya Doss
openaire   +1 more source

Constant pressure molecular dynamics algorithms

, 1994
G. Martyna, D. Tobias, M. Klein
semanticscholar   +1 more source

GPCR Dynamics: Structures in Motion

Chemical Reviews, 2017
Naomi R Latorraca, A J Venkatakrishnan
exaly  

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Chemical Reviews, 2018
Rachel Crespo-Otero, Mario Barbatti
exaly