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Updated: Jun 5, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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利用国家分离的方法,在有被困水的系统中进行相对约束的自由能量计算

Swapnil Wagle1, Pascal T Merz2, Yunhui Ge3

  • 1Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.

Journal of chemical theory and computation
|December 9, 2024
PubMed
概括

这项研究引入了一种新的"状态分离"方法,用于准确的相对结合自由能量 (RBFE) 计算,特别是当蛋白质-连接体相互作用涉及至关重要的水分子时. 该方法通过可靠地处理复杂的结合点水动态来改善药物发现.

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