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RISMiCal:一个软件包,可以快速执行RISM/3D-RISM计算

Yutaka Maruyama1,2, Norio Yoshida3

  • 1Data Science Center for Creative Design and Manufacturing, The Institute of Statistical Mathematics, Tachikawa, Tokyo, Japan.

Journal of computational chemistry
|March 12, 2024
PubMed
概括

RISMiCal包提供了使用参考交互站点模型 (RISM) 和其3D扩展的溶解效应的快速计算建模. 这种工具加速了溶液中化学和生物过程的研究.

关键词:
图形处理单元是一个图形处理单元.参考交互点模型模型的参考交互点模型.溶解自由能量是一种自由的能量.

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