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Updated: Jun 5, 2025

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模拟合物结合场地水网,通过合物竞争和确定地点:对合物结合方向和相对结合亲和关系的影响

Anmol Kumar1, Himanshu Goel1, Wenbo Yu1

  • 1Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, 20 Penn Street, HSF II, Baltimore, Maryland 21201, United States.

Journal of chemical theory and computation
|December 5, 2024
PubMed
概括

一种新的计算方法,SILCS-WATER,准确地模拟了水分子在蛋白质-连接体相互作用中的情况,改善了对药物设计的结合方向和亲和力的预测.

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