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

Michael A L Limb; Reynier Suardiaz Del Rio; Ian M Grant; Adrian 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 Suardiaz Del Rio, Ian M Grant, Adrian Mulholland^*

^*Corresponding author for this work

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

4 Citations (Scopus)

69 Downloads (Pure)

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

Enzyme-catalyzed Reaction Mechanism
Molecular dynamics
Computational Enzymology
Enzyme Catalysis

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10.1002/chem.201805250

Full-text PDF (accepted author manuscript)
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Wiley at https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201805250 . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 1.02 MB

Cite this

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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 = "Enzyme-catalyzed Reaction Mechanism, Molecular dynamics, Computational Enzymology, Enzyme Catalysis",

author = "Limb, {Michael A L} and {Suardiaz Del Rio}, Reynier and Grant, {Ian M} and Adrian Mulholland",

year = "2019",

month = jan,

day = "14",

doi = "10.1002/chem.201805250",

language = "English",

volume = "25",

pages = "764--768",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "Wiley-VCH Verlag",

number = "3",

}

Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme. / Limb, Michael A L; Suardiaz Del Rio, Reynier; Grant, Ian M; Mulholland, Adrian.

In: Chemistry - A European Journal, Vol. 25, No. 3, 14.01.2019, p. 764-768.

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

TY - JOUR

T1 - Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

AU - Limb, Michael A L

AU - Suardiaz Del Rio, Reynier

AU - Grant, Ian M

AU - Mulholland, Adrian

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 - Enzyme-catalyzed Reaction Mechanism

KW - Molecular dynamics

KW - Computational Enzymology

KW - Enzyme Catalysis

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U2 - 10.1002/chem.201805250

DO - 10.1002/chem.201805250

M3 - Article (Academic Journal)

C2 - 30347479

AN - SCOPUS:85058458196

VL - 25

SP - 764

EP - 768

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

IS - 3

ER -

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

Abstract

Keywords

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CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation

HPC (High Performance Computing) Facility

Cite this

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Projects

CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation

Equipment

HPC (High Performance Computing) Facility

Cite this