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Updated: Jun 15, 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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对于随机电子结构理论的最小能量路径和过渡状态的无力识别

Gopal R Iyer1, Noah Whelpley1, Juha Tiihonen2

  • 1Department of Chemistry, Brown University, Providence, Rhode Island 02912, United States.

Journal of chemical theory and computation
|August 22, 2024
PubMed
概括

本研究引入了一种新的无力量子蒙特卡罗 (QMC) 方法,用于准确地绘制潜在能量表面 (PES) 和识别过渡状态. 这种方法提高了化学过程研究的计算效率.

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