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Updated: May 19, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

エステル水解のための触媒ダイアードとオキシアニオンホールの計算設計

Florian Richter1, Rebecca Blomberg, Sagar D Khare

  • 1Department of Biochemistry, University of Washington, Seattle, Washington 98195, USA.

Journal of the American Chemical Society
|August 9, 2012
PubMed
まとめ

人工エステラゼの計算設計は,骨幹NH群がオキシアニオンホールに不可欠であり,触媒効率を高めることを明らかにしました. しかし,高い活動率と適切なアクティブサイト形成を達成するには,依然として課題が残っています.

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