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Updated: Jan 6, 2026

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MnM-W-MMGBSA:一种计算策略,以改善蛋白质-蛋白质相互作用系统的相对结合自由能量

Md Nazmul Hasan1, Shilpa Sharma1, Justice Josiah Mallen1

  • 1Department of Chemistry and Biochemistry, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin 53211, United States.

The journal of physical chemistry. B
|November 30, 2025
PubMed
概括

一种新的计算方法,混合与水 (MnM-W-MMGBSA),通过包括灵活性和溶解效应来改善蛋白质-蛋白质相互作用结合亲和力预测. 这通过提供更准确,更有效的查工具来推动药物发现.

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