Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase

Jian Shen; C. F. Wong; Shankar Subramaniam; T. A. Albright; J. A. Mccammon; Chung Wong

doi:10.1002/jcc.540110309

Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase

Jian Shen, C. F. Wong, Shankar Subramaniam, T. A. Albright, J. A. Mccammon, Chung Wong

University of Missouri-St. Louis

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

Abstract

<div class="line" id="line-13"> <span style='color: rgb(28, 29, 30); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;'> Atomic partial charges for three model systems that mimic the metal&hyphen;ligand moiety of the active site in the enzyme Cu, Zn superoxide dismutase (SOD) have been calculated at the  </span> <i style='color: rgb(28, 29, 30); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;'> ab initio  </i> <span style='color: rgb(28, 29, 30); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;'> level. The model systems include copper and zinc complexes with imidazole, formate and ammonia ligands. The partial charges thus obtained have been incorporated into force fields for molecular simulations. Simulations carried out with these force fields justify the need for specialized charge assignments for the metals and their ligands. </span></div>

Original language	American English
Journal	Journal of Computational Chemistry
Volume	11
DOIs	https://doi.org/10.1002/jcc.540110309
State	Published - Apr 1 1990

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Analytical Chemistry

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title = "Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase",

abstract = " Atomic partial charges for three model systems that mimic the metal&hyphen;ligand moiety of the active site in the enzyme Cu, Zn superoxide dismutase (SOD) have been calculated at the  ab initio  level. The model systems include copper and zinc complexes with imidazole, formate and ammonia ligands. The partial charges thus obtained have been incorporated into force fields for molecular simulations. Simulations carried out with these force fields justify the need for specialized charge assignments for the metals and their ligands. ",

author = "Jian Shen and Wong, {C. F.} and Shankar Subramaniam and Albright, {T. A.} and Mccammon, {J. A.} and Chung Wong",

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year = "1990",

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T1 - Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase

AU - Shen, Jian

AU - Wong, C. F.

AU - Subramaniam, Shankar

AU - Albright, T. A.

AU - Mccammon, J. A.

AU - Wong, Chung

N1 - Enter your email address below. If your address has been previously registered, you will receive an email with instructions on how to reset your password. If you don't receive an email, you should register as a new user

PY - 1990/4/1

Y1 - 1990/4/1

N2 - Atomic partial charges for three model systems that mimic the metal&hyphen;ligand moiety of the active site in the enzyme Cu, Zn superoxide dismutase (SOD) have been calculated at the  ab initio  level. The model systems include copper and zinc complexes with imidazole, formate and ammonia ligands. The partial charges thus obtained have been incorporated into force fields for molecular simulations. Simulations carried out with these force fields justify the need for specialized charge assignments for the metals and their ligands.

AB - Atomic partial charges for three model systems that mimic the metal&hyphen;ligand moiety of the active site in the enzyme Cu, Zn superoxide dismutase (SOD) have been calculated at the  ab initio  level. The model systems include copper and zinc complexes with imidazole, formate and ammonia ligands. The partial charges thus obtained have been incorporated into force fields for molecular simulations. Simulations carried out with these force fields justify the need for specialized charge assignments for the metals and their ligands.

UR - http://onlinelibrary.wiley.com/doi/10.1002/jcc.540110309/abstract

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DO - 10.1002/jcc.540110309

M3 - Article

VL - 11

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -

Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase

Abstract

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