myPresto/omegagene 2020: a molecular dynamics simulation engine for virtual-system coupled sampling

myPresto/omegagene 2020: a molecular dynamics simulation engine for virtual-system coupled sampling

The molecular dynamics (MD) method is a promising approach for investigating the molecular mechanisms of microscopic phenomena. In particular, generalized ensemble MD methods can efficiently explore the conformational space with a rugged free-energy surface. However, the implementation and acquisiti...

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Bibliographic Details
Main Authors: Kota Kasahara, Hiroki Terazawa, Hayato Itaya, Satoshi Goto, Haruki Nakamura, Takuya Takahashi, Junichi Higo
Format: Article
Language:English
Published: The Biophysical Society of Japan 2020-11-01
Series:Biophysics and Physicobiology
Subjects:
molecular simulation
software
generalized ensemble
high performance computing
gpgpu
Online Access:https://doi.org/10.2142/biophysico.BSJ-2020013

Internet

https://doi.org/10.2142/biophysico.BSJ-2020013

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