GENESIS 1.1: A hybrid‐parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms

Author:

Kobayashi Chigusa1ORCID,Jung Jaewoon12,Matsunaga Yasuhiro13,Mori Takaharu2,Ando Tadashi4567,Tamura Koichi1,Kamiya Motoshi1,Sugita Yuji124ORCID

Affiliation:

1. Computational Biophysics Research Team, RIKEN Advanced Institute for Computational Science7‐1‐26 Minatojima‐minamachiChuo‐ku Kobe650‐0047 Japan

2. Theoretical Molecular Science LaboratoryRIKEN, 2‐1, HirosawaWako Saitama351‐0198 Japan

3. JST PRESTO4‐1‐8 HonchoKawaguchi Saitama332‐0012 Japan

4. Laboratory for Biomolecular Function SimulationRIKEN Quantitative Biology Center Computational Biology Research Core1‐6‐5 Minatojima‐minamachiChuo‐ku Kobe650‐0047 Japan

5. Department of Applied Electronics, Faculty of Industrial Science and TechnologyTokyo University of Science6‐3‐1 NiijukuKatsushika‐ku Tokyo125‐8585 Japan

6. Water Frontier Science and Technology Research Center, Research Institute for Science and Technology, Tokyo University of Science6‐3‐1 NiijukuKatsushika‐ku Tokyo125‐8585 Japan

7. Research Division of Multiscale Interfacial Thermofluid DynamicsResearch Institute for Science and Technology, Tokyo University of Science6‐3‐1 NiijukuKatsushika‐ku Tokyo125‐8585 Japan

Funder

Grant-in-Aid for Scientific Research on Innovative Areas (MEXT KAKENHI)

MEXT as “Priority Issue on Post-K computer” (Building Innovative Drug Discovery Infrastructure Through Functional Control of Biomolecular Systems)

Grant-in-Aid for Scientific Research (C) (JSPS KAKENHI)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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