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Updated: Jul 20, 2025

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry

Published on: October 15, 2018

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自由能量扰动模拟与复制交换分子动力学相结合,可以研究具有分布式结合位点的联体吗?

Christopher Lockhart1, Xingyu Luo1, Audrey Olson1

  • 1School of Systems Biology, George Mason University, Manassas, Virginia 20110, United States.

Journal of chemical information and modeling
|August 2, 2023
PubMed
概括

复制交换的自由能量扰动 (FEP/REST) 准确地估计了连接体结合的自由能量变化,即使对于具有多种姿势的分子. 这种方法对于分析约束能量和构造组合非常有价值.

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