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

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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Bibliographic Details
Main Authors: Kasahara, Kota, Ma, Benson, Goto, Kota, Dasgupta, Bhaskar, Higo, Junichi, Fukuda, Ikuo, Mashimo, Tadaaki, Akiyama, Yutaka, Nakamura, Haruki
Format: Online
Language:English
Published: The Biophysical Society of Japan (BSJ) 2016
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5060096/

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5060096/

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