QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

Anna L Bowman; Ian M Grant; Adrian J Mulholland

doi:10.1039/b810099c

QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

Anna L Bowman, Ian M Grant, Adrian J Mulholland

Research output: Contribution to journal › Article (Academic Journal) › peer-review

56 Citations (Scopus)

Abstract

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.

Translated title of the contribution	QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate
Original language	English
Pages (from-to)	4425 - 4427
Number of pages	3
Journal	Chemical Communications
Issue number	37
DOIs	https://doi.org/10.1039/b810099c
Publication status	Published - 7 Oct 2008

Keywords

Egg White
Models, Molecular
Muramidase
Quantum Theory
Substrate Specificity
Thermodynamics

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10.1039/b810099c

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title = "QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate",

abstract = "Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.",

keywords = "Egg White, Models, Molecular, Muramidase, Quantum Theory, Substrate Specificity, Thermodynamics",

author = "Bowman, {Anna L} and Grant, {Ian M} and Mulholland, {Adrian J}",

year = "2008",

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publisher = "Royal Society of Chemistry",

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AU - Grant, Ian M

AU - Mulholland, Adrian J

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N2 - Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.

AB - Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.

KW - Egg White

KW - Models, Molecular

KW - Muramidase

KW - Quantum Theory

KW - Substrate Specificity

KW - Thermodynamics

U2 - 10.1039/b810099c

DO - 10.1039/b810099c

M3 - Article (Academic Journal)

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JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

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