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Updated: May 16, 2025

Spatial Separation of Molecular Conformers and Clusters
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评估依赖于调整器的原子部分电荷分配的功能重要性

Meghan Osato1, Hannah M Baumann2, Jennifer Huang1

  • 1Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California, USA.

Journal of computational chemistry
|May 15, 2025
PubMed
概括

如何分配部分原子电荷的变化,即使是微小的变化,也会对药物发现中的自由能量计算产生重大影响. 仔细的电荷分配对于准确和可重复的有约束力的自由能量估计至关重要.

关键词:
形状的变化 形状的变化实力场 实力场 实力场 实力场免费能源计算的免费能源计算部分收费部分收费

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