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Updated: Jun 30, 2025

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PCMRESP:一种用于极化力场参数开发的方法,以及跨多种溶剂的极化高斯多极模型的可转移性

Yong Duan1, Taoyu Niu2, Junmei Wang2

  • 1UC Davis Genome Center and Department of Biomedical Engineering, University of California, Davis, One Shields Avenue, Davis, California 95616, United States.

Journal of chemical theory and computation
|March 19, 2024
PubMed
概括

静电参数的可转移性是精确分子模拟的关键. 新的方法表明,原子极化和键二极体显著提高了在各种化学环境中的模型性能.

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