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Updated: Jan 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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使用机器学习和元动力学信息的3D分子描述器提高异构功能降解剂的透性预测

Bryant Kim1, Robert P Sheridan1, Ruibo Zhang1

  • 1Modeling and Informatics, Merck & Co., Inc., Rahway, New Jersey 07065, United States.

Journal of chemical information and modeling
|November 13, 2025
PubMed
概括

三维描述器显著改善了在超出五项规则的化学空间中对异构功能降解剂的被动透性预测. 分子紧度,空间极性和键是设计透化合物的关键预测因素.

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