On the Nature of the Enzyme–Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study

6533b855fe1ef96bd12b06d0

RESEARCH PRODUCT

On the Nature of the Enzyme–Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study

Julio Caballero José Luis Velázquez-libera Iñaki Tuñón J. Javier Ruiz-pernía Erix W. Hernández-rodríguez

subject

chemistry.chemical_classification Reaction mechanism 010405 organic chemistry Chemistry Substrate (chemistry)General Chemistry 010402 general chemistry 01 natural sciences Combinatorial chemistry Catalysis 0104 chemical sciences Catalysis Arginase QM/MM Molecular dynamics Hydrolysis Enzyme

description

We present here a detailed theoretical analysis of L-arginine hydrolysis catalyzed by Human Arginase I (HARGI). Our study combines classical molecular dynamic simulations of different model for the...

year	journal	country	edition	language
2020-06-16	ACS Catalysis

https://doi.org/10.1021/acscatal.0c00981

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