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Updated: Jul 22, 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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蛋白质网络的中心性作为QM区域构建的描述符在QM/MM模拟酶的QM/MM模拟

Felix Brandt1, Christoph R Jacob1

  • 1Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry, Gaußstraße 17, 38106 Braunschweig, Germany. c.jacob@tu-braunschweig.de.

Physical chemistry chemical physics : PCCP
|July 25, 2023
PubMed
概括

定义量子力学 (QM) 区域对于酶的混合QM/MM模拟至关重要. 使用中心性指标的蛋白质网络分析提供了一种新的方法,用于识别准确的QM区域构建的关键残留物.

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