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Updated: Jun 29, 2025

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在使用QM/MM计算的中性和带电分子集群中的相对合作性

Jorge Nochebuena1, Shubin Liu2,3, G Andrés Cisneros1,4

  • 1Department of Physics, University of Texas at Dallas, Richardson, Texas 75080, USA.

The Journal of chemical physics
|April 1, 2024
PubMed
概括

量子力学/分子力学 (QM/MM) 方法对于复杂系统至关重要. 这项研究揭示了QM区域大小和力场选择显著影响QM/MM对相互作用能量的准确性.

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