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对于GROMOS中的分子动力学,一个强大而通用的QM/MM接口.

Peter Poliak1,2, Patrick Bleiziffer3,4, Felix Pultar3

  • 1Institute of Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Vienna, Austria.

Journal of computational chemistry
|February 7, 2025
PubMed
概括

我们在GROMOS中增强了量子力学/分子力学 (QM/MM) 接口,用于分子动力学模拟. 这提高了复杂的生物分子和生物化学反应的建模.

关键词:
SPC 水上水的产品说明书密度函数理论密度函数理论嵌入方案的嵌入方案链接 - 原子方案半经验方法 半经验方法硫化氨基酸的氨基酸.

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