GENESIS 2.1: High-Performance Molecular Dynamics Software for Enhanced Sampling and Free-Energy Calculations for Atomistic, Coarse-Grained, and Quantum Mechanics/Molecular Mechanics Models

Author:

Jung Jaewoon12ORCID,Yagi Kiyoshi2ORCID,Tan Cheng1ORCID,Oshima Hiraku34ORCID,Mori Takaharu25ORCID,Yu Isseki26,Matsunaga Yasuhiro17ORCID,Kobayashi Chigusa1ORCID,Ito Shingo2,Ugarte La Torre Diego1,Sugita Yuji123ORCID

Affiliation:

1. Computational Biophysics Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan

2. Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama 351-0198, Japan

3. Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Kobe, Hyogo 650-0047, Japan

4. Graduate School of Life Science, University of Hyogo, Harima Science Park City, Hyogo 678-1297, Japan

5. Department of Chemistry, Tokyo University of Science, Shinjuku-ku, Tokyo 162-8601, Japan

6. Department of Bioinformatics, Maebashi Institute of Technology, Maebashi, Gunma 371-0816, Japan

7. Graduate School of Science and Engineering, Saitama University, Saitama 338-8570, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

RIKEN

Publisher

American Chemical Society (ACS)

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