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Updated: Jun 24, 2025

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量子力学和分子力学 (QM/MM) 模拟设置的CHARMM-GUI QM/MM接口: 1. 半经验方法 半经验方法

Donghyuk Suh1, Abdul Raafik Arattu Thodika2, Seonghoon Kim1

  • 1Department of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States.

Journal of chemical theory and computation
|June 10, 2024
PubMed
概括

CHARMM-GUI QM/MM 接口简化了混合量子力学/分子力学 (QM/MM) 模拟. 这个网络工具自动化了酶催化反应的复杂设置步骤,加速了计算研究.

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