Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme

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

doi:10.1002/chem.201805250

Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	764-768
Number of pages	5
Journal	Chemistry - A European Journal
Volume	25
Issue number	3
Early online date	13 Dec 2018
DOIs	https://doi.org/10.1002/chem.201805250
Publication status	Published - 14 Jan 2019

Keywords

computational chemistry
enzyme catalysis
enzyme reaction mechanisms
lysozyme
molecular dynamics
QM/MM
RCUK
EPSRC
EP/G007705/1
EP/M022609/1
EP/M013219/1

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10.1002/chem.201805250

https://research-information.bristol.ac.uk/en/publications/quantum-mechanicsmolecular-mechanics-simulations-show-saccharide-distortion-is-required-for-reaction-in-hen-eggwhite-lysozyme(4ccaf02a-2e82-4fb0-a861-97df0121386a).html

Supporting Information for 'Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme'.
Limb, M. A. L. (Creator), Suardiaz Del Rio, R. (Creator), Grant, I. M. (Creator) & Mulholland, A. J. (Creator), Wiley Online Library, 14 Jan 2019
DOI: 10.1002/chem.201805250
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title = "Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme",

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.",

keywords = "computational chemistry, enzyme catalysis, enzyme reaction mechanisms, lysozyme, molecular dynamics, QM/MM, RCUK, EPSRC, EP/G007705/1, EP/M022609/1, EP/M013219/1",

author = "Limb, \{Michael A. L.\} and Reynier Suard{\'i}az and Grant, \{Ian M.\} and Mulholland, \{Adrian J.\}",

year = "2019",

month = jan,

day = "14",

doi = "10.1002/chem.201805250",

language = "English",

volume = "25",

pages = "764--768",

journal = "Chemistry - A European Journal",

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AU - Limb, Michael A. L.

AU - Suardíaz, Reynier

AU - Grant, Ian M.

AU - Mulholland, Adrian J.

PY - 2019/1/14

Y1 - 2019/1/14

N2 - Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations on lysozyme show significant distortion of the bound saccharide is required to facilitate the catalytic reaction.

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

KW - computational chemistry

KW - enzyme catalysis

KW - enzyme reaction mechanisms

KW - lysozyme

KW - molecular dynamics

KW - QM/MM

KW - RCUK

KW - EPSRC

KW - EP/G007705/1

KW - EP/M022609/1

KW - EP/M013219/1

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UR - https://research-information.bristol.ac.uk/en/publications/quantum-mechanicsmolecular-mechanics-simulations-show-saccharide-distortion-is-required-for-reaction-in-hen-eggwhite-lysozyme(4ccaf02a-2e82-4fb0-a861-97df0121386a).html

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DO - 10.1002/chem.201805250

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SP - 764

EP - 768

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 3

ER -

Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme

Abstract

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Supporting Information for 'Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme'.

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