ニュース

2016年09月07日 掲載 (Published 09/07/2016)


「Biophysics and Physicobiology」に Kota Kasahara et al. “myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme”を掲載

日本生物物理学会欧文誌[Biophysics and Physicobiology]に以下の論文が新規掲載されました。

Kota Kasahara, Benson Ma, Kota Goto, Bhaskar
Dasgupta, Junichi Higo, Ikuo Fukuda, Tadaaki Mashimo, Yutaka
Akiyama, Haruki Nakamura     
“myPresto/omegagene: a GPU-accelerated molecular
dynamics simulator tailored for enhanced conformational
sampling methods with a non-Ewald electrostatic scheme”

【Significance】
A new molecular dynamics simulator, myPresto/omegagene

The molecular dynamics (MD) method is a promising approach to investigate a variety of biophysical phenomena at the atomic level. In particular,
elucidation of the conformational ensemble of bio-molecules is of paramount importance. We present here a new MD simulation program,
“myPresto/omegagene” which is tailored for efficient computation of enhanced conformational sampling powered by GPU acceleration. “myPresto/
omegagene” is unique in that it adopts our original multi-canonical ensemble approach and our non-Ewald electrostatic potential scheme named
“zero-multipole summation method” to effectively enhance computations. In addition, “myPresto/omegagene” builds upon a wealth of tools and
resources provided by the myPresto suite to enable good user experience for myPresto users.


Biophysics and Physicobiology, Vol.13, pp. 209-216

URL:https://www.jstage.jst.go.jp/article/biophysico/13/0/13_209/_article