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一个反应力场用于分子动力学模拟葡萄糖在水溶液中的模拟

Hongqiang Cui1,2, Rui Lai1, Shengwei Yuan1,2

  • 1Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China.

Journal of chemical theory and computation
|June 12, 2023
PubMed
概括

葡萄糖的新反应力场 (ReaxFF) 参数改善了水中的分子动力学 (MD) 模拟. 这提高了模拟葡萄糖特性,突变和生物过程光谱的准确性.

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