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Updated: Jan 22, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

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贝叶斯优化高维粗粒度模型参数化:Pebax聚合物的案例研究

Carlos A Martins1, Daniela A Damasceno2, Keat Yung Hue3,4

  • 1University of São Paulo, Department of Materials Physics and Mechanics, Institute of Physics, Rua do Matão 1371, São Paulo 05508-090, Brazil.

Journal of chemical theory and computation
|January 21, 2026
PubMed
概括

贝叶斯优化 (BO) 有效地优化了具有许多参数的复杂粗粒度 (CG) 模型. 这种方法使用树结构的帕森估计器 (TPE) 加快了用于材料模拟的CG模型开发.

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