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Updated: Jun 11, 2025

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一种用于处理蛋白质-连接体结合的炼化自由能量模拟中的显著形状变化的方法

Junzhuo Liao1, Alina P Sergeeva2, Edward D Harder3

  • 1Department of Chemistry, Columbia University, New York, New York 10027, United States.

Journal of chemical theory and computation
|September 27, 2024
PubMed
概括

本研究引入了一种改进的相对结合自由能 (RBFE) 模拟协议. 通过播种参考结构和目标结构,它增强了构造性采样,并改善了蛋白质-连接体相互作用的结合性自由能量预测.

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