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Updated: Apr 21, 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

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Toward chemistry-based design of the simplest metalloenzyme-like catalyst that works efficiently in water

Taku Kitanosono1, Shū Kobayashi

  • 1Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan), Fax: (+81) 3-5684-0634.

Chemistry, an Asian Journal
|October 29, 2014
PubMed

Keywords:
aldol reactionasymmetric catalysisenzyme modelsmetalloenzymessupramolecular chemistry

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