Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics

Jaroslav Koca; Chang Guo Zhan; Robert C. Rittenhouse; Rick L. Ornstein

doi:10.1002/jcc.10217

Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics

Jaroslav Koca
, Chang Guo Zhan
, Robert C. Rittenhouse
, Rick L. Ornstein

Pharmaceutical Sciences

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

54 Scopus citations

Abstract

A study was performed on coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. A standard nonbonded model was employed to treat the zinc ions with the commonly used charge of +2. In all the trajectories, a tightly bound water (TBW) molecule in the active site that was coordinated to the less buried zinc ion, was observed.

Original language	English
Pages (from-to)	368-378
Number of pages	11
Journal	Journal of Computational Chemistry
Volume	24
Issue number	3
DOIs	https://doi.org/10.1002/jcc.10217
State	Published - Feb 2003

Keywords

Coordination number of zinc ion
Molecular dynamics
Phosphotriesterase
Quantum mechanics
Zinc-containing enzyme

ASJC Scopus subject areas

General Chemistry
Computational Mathematics

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10.1002/jcc.10217

Cite this

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abstract = "A study was performed on coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. A standard nonbonded model was employed to treat the zinc ions with the commonly used charge of +2. In all the trajectories, a tightly bound water (TBW) molecule in the active site that was coordinated to the less buried zinc ion, was observed.",

keywords = "Coordination number of zinc ion, Molecular dynamics, Phosphotriesterase, Quantum mechanics, Zinc-containing enzyme",

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AU - Koca, Jaroslav

AU - Zhan, Chang Guo

AU - Rittenhouse, Robert C.

AU - Ornstein, Rick L.

PY - 2003/2

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AB - A study was performed on coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. A standard nonbonded model was employed to treat the zinc ions with the commonly used charge of +2. In all the trajectories, a tightly bound water (TBW) molecule in the active site that was coordinated to the less buried zinc ion, was observed.

KW - Coordination number of zinc ion

KW - Molecular dynamics

KW - Phosphotriesterase

KW - Quantum mechanics

KW - Zinc-containing enzyme

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ER -

Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics

Abstract

Keywords

ASJC Scopus subject areas

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