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Updated: Jun 30, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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关于如何从分子动力学模拟中构建非马科夫动态模型的教程,用于研究蛋白质构造变化

Yue Wu1, Siqin Cao1, Yunrui Qiu1

  • 1Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.

The Journal of chemical physics
|March 22, 2024
PubMed
概括

本教程介绍了基于通用化主方程 (GME) 的模型,准马尔科夫状态模型 (qMSM) 和整合性通用化主方程 (IGME),以准确地捕捉非马尔科夫蛋白质动态. 这些先进的方法克服了分子动力学模拟中的传统马尔科夫状态模型 (MSM) 的局限性.

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