myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme

Molecular dynamics (MD) is a promising computational approach to investigate dynamical behavior of molecular systems at the atomic level. Here, we present a new MD simulation engine named “myPresto/omegagene” that is tailored for enhanced conformational sampling methods with a non-Ewald electrostati...

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Vydáno v:Biophys Physicobiol
Hlavní autoři: Kasahara, Kota, Ma, Benson, Goto, Kota, Dasgupta, Bhaskar, Higo, Junichi, Fukuda, Ikuo, Mashimo, Tadaaki, Akiyama, Yutaka, Nakamura, Haruki
Médium: Artigo
Jazyk:Inglês
Vydáno: The Biophysical Society of Japan (BSJ) 2016
Témata:
Database and Computer Program
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5060096/
https://ncbi.nlm.nih.gov/pubmed/27924276
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.2142/biophysico.13.0_209
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