The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Majeed S. Shaik; Michael Devereux; Paul L A Popelier

doi:10.1080/00268970802060708

The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Majeed S. Shaik, Michael Devereux, Paul L A Popelier

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

Abstract

With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory. The performance of popular point charge models such as AMBER, CHARMM, OPLS, MMFF, TAFF and TIP4P is scrutinized.

Original language	English
Pages (from-to)	1495-1510
Number of pages	15
Journal	MOLECULAR PHYSICS
Volume	106
Issue number	12-13
DOIs	https://doi.org/10.1080/00268970802060708
Publication status	Published - Jun 2008

Keywords

Ab initio
AMBER
Amino acid
Atoms in molecules
CHARMM
Clusters
Force field
MMFF
Multipole moments
OPLS
Point charge
Quantum chemical topology
TAFF
TIP4P
Water

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10.1080/00268970802060708

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title = "The importance of multipole moments when describing water and hydrated amino acid cluster geometry",

abstract = "With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory. The performance of popular point charge models such as AMBER, CHARMM, OPLS, MMFF, TAFF and TIP4P is scrutinized.",

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author = "Shaik, {Majeed S.} and Michael Devereux and Popelier, {Paul L A}",

year = "2008",

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doi = "10.1080/00268970802060708",

language = "English",

volume = "106",

pages = "1495--1510",

journal = "MOLECULAR PHYSICS",

issn = "1362-3028",

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TY - JOUR

T1 - The importance of multipole moments when describing water and hydrated amino acid cluster geometry

AU - Shaik, Majeed S.

AU - Devereux, Michael

AU - Popelier, Paul L A

PY - 2008/6

Y1 - 2008/6

N2 - With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory. The performance of popular point charge models such as AMBER, CHARMM, OPLS, MMFF, TAFF and TIP4P is scrutinized.

AB - With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory. The performance of popular point charge models such as AMBER, CHARMM, OPLS, MMFF, TAFF and TIP4P is scrutinized.

KW - Ab initio

KW - AMBER

KW - Amino acid

KW - Atoms in molecules

KW - CHARMM

KW - Clusters

KW - Force field

KW - MMFF

KW - Multipole moments

KW - OPLS

KW - Point charge

KW - Quantum chemical topology

KW - TAFF

KW - TIP4P

KW - Water

U2 - 10.1080/00268970802060708

DO - 10.1080/00268970802060708

M3 - Article

SN - 1362-3028

VL - 106

SP - 1495

EP - 1510

JO - MOLECULAR PHYSICS

JF - MOLECULAR PHYSICS

IS - 12-13

ER -

The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Abstract

Keywords

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