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Updated: Jul 14, 2025

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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通过多尺度模拟,了解非特异性过氧酶中I化合物形成的多面机制

Gustavo J Costa1, Ruibin Liang1

  • 1Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States.

The journal of physical chemistry. B
|October 5, 2023
PubMed
概括

非特异性过氧酶 (UPOs) 通过平衡质子运输,水化动态和过氧化物解结,有效地形成化合物I. 这种详细的理解有助于设计新的生物催化剂,以实现可持续的化学转化.

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