Ethanol force fields: A molecular dynamics study of polarization effects on different phases

1999 ◽  
Vol 110 (16) ◽  
pp. 8045-8059 ◽  
Author(s):  
M. A. González ◽  
E. Enciso ◽  
F. J. Bermejo ◽  
M. Bée
Keyword(s):  
Molecular Dynamics ◽  
Force Fields ◽  
Polarization Effects

scholarly journals Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

2019 ◽  
Vol 15 (6) ◽  
pp. 3854-3867 ◽  
Author(s):  
Andreas Krämer ◽  
Frank C. Pickard ◽  
Jing Huang ◽  
Richard M. Venable ◽  
Andrew C. Simmonett ◽  
...  
Keyword(s):  
Force Fields ◽  
Polarization Effects ◽  
Modifying Additive

scholarly journals High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

2021 ◽  
Author(s):  
Théo Jaffrelot Inizan ◽  
Frédéric Célerse ◽  
Olivier Adjoua ◽  
Dina El Ahdab ◽  
Luc-Henri Jolly ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Resolution ◽  
Adaptive Sampling ◽  
Force Fields ◽  
Sampling Strategy ◽  
Md Simulations ◽  
Conformational Space ◽  
Many Body ◽  
Polarizable Force Fields ◽  
Main Protease

We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale molecular dynamics (MD) simulations of large biosystems using many-body polarizable force fields (PFFs).

scholarly journals Molecular Dynamics Study of Polarization Effects on AgI

2008 ◽  
Vol 112 (6) ◽  
pp. 1718-1728 ◽  
Author(s):  
Vicente Bitrián ◽  
Joaquim Trullàs
Keyword(s):  
Molecular Dynamics ◽  
Polarization Effects
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