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Updated: Jun 21, 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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分子动力学模拟作为调节小分子聚合的指南

Azam Nesabi1, Jas Kalayan2, Sara Al-Rawashdeh1

  • 1Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK.

Journal of computer-aided molecular design
|March 12, 2024
PubMed
概括

分子动力学 (MD) 模拟准确预测小分子聚合倾向,优于化学信息学过器. 这种基于物理的方法有助于通过识别和修改易聚合的化合物来优化候选药物.

关键词:
分子动力学分子动力学骗局 骗局 骗局 骗局自动组装自动组装小巧的合聚合分子.

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