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Updated: Feb 4, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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使用体转换在分子动力学模拟中的分子运动的定量表征

Hyeona Kang1, Sun-Gu Lee1

  • 1Department of Chemical and Biomolecular Engineering, Pusan National University, Busan, Korea (Republic of).

Journal of biomolecular structure & dynamics
|February 2, 2026
PubMed
概括

这项研究引入了一种新的刚体转换 (RBT) 方法,用于分析分子动力学模拟. RBT方法准确地捕捉了位置和方向的变化,比传统方法更深入地了解生物分子相互作用.

关键词:
分子动力学模拟模型刚性身体转型 刚性身体转型轨迹的相似性 轨迹的相似性双极运动时刻分析蛋白质 - 配体相互作用

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