Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme.

Limb, Michael A L; Suardíaz, Reynier; Grant, Ian M; Mulholland, Adrian J

Limb, Michael A L; Suardíaz, Reynier; Grant, Ian M; Mulholland, Adrian J.

Afiliação

Limb MAL; School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS81TS, UK.
Suardíaz R; School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS81TS, UK.
Grant IM; Present address: Institute of Psychiatry, Psychology & Neuroscience, King's College London, Denmark Hill, London, SE5 8AF, UK.
Mulholland AJ; School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS81TS, UK.

Chemistry ; 25(3): 764-768, 2019 Jan 14.

Article em En | MEDLINE | ID: mdl-30347479

ABSTRACT

ABSTRACT

Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations on lysozyme show significant distortion of the bound saccharide is required to facilitate the catalytic reaction.

Assuntos

Simulação de Dinâmica Molecular; Muramidase/metabolismo; Peptidoglicano/metabolismo; Teoria Quântica; Animais; Biocatálise; Galinhas; Muramidase/química; Termodinâmica

Palavras-chave

QM/MM; computational chemistry; enzyme catalysis; enzyme reaction mechanisms; lysozyme; molecular dynamics

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Teoria Quântica / Peptidoglicano / Muramidase / Simulação de Dinâmica Molecular Limite: Animals Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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