Hydration of Superoxide Studied by Molecular Dynamics Simulation

Jian Shen; Chung F. Wong; Andrew J. McCammon

doi:10.1002/jcc.540110812

Hydration of Superoxide Studied by Molecular Dynamics Simulation

Jian Shen, Chung F. Wong, Andrew J. McCammon

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

Abstract

<div class="line" id="line-13"> Molecular dynamics was used to study the hydration of superoxide (O <img src="https://onlinelibrary.wiley.com/cms/asset/86bdbeab-3c83-4291-9710-fac1c8824e08/tex2gif-stack-1.gif"/> ). The Helmholtz free energy of hydration of O <img src="https://onlinelibrary.wiley.com/cms/asset/a956f36b-3f8c-41c2-84f3-e9037618f1af/tex2gif-stack-2.gif"/>  was estimated by the thermodynamic integration method. The diffusion of O <img src="https://onlinelibrary.wiley.com/cms/asset/182f0971-f9c5-417b-aefe-2eac69857871/tex2gif-stack-3.gif"/>  and the water structure around O <img src="https://onlinelibrary.wiley.com/cms/asset/0fce1b3a-36e2-495d-b963-1a1240b683eb/tex2gif-stack-4.gif"/>  were also studied. Two water models were used in the calculations and the results were compared to experiments. </div>

Original language	American English
Journal	Journal of Computational Chemistry
Volume	11
DOIs	https://doi.org/10.1002/jcc.540110812
State	Published - Jul 1 1990
Externally published	Yes

Disciplines

Analytical Chemistry
Physical Chemistry

Access to Document

10.1002/jcc.540110812License: Unspecified

Cite this

@article{02a33aaffc9849c391c6158d13fd2c80,

title = "Hydration of Superoxide Studied by Molecular Dynamics Simulation",

abstract = " Molecular dynamics was used to study the hydration of superoxide (O ). The Helmholtz free energy of hydration of O  was estimated by the thermodynamic integration method. The diffusion of O  and the water structure around O  were also studied. Two water models were used in the calculations and the results were compared to experiments. ",

author = "Jian Shen and Wong, {Chung F.} and McCammon, {Andrew J.}",

note = "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",

year = "1990",

month = jul,

day = "1",

doi = "10.1002/jcc.540110812",

language = "American English",

volume = "11",

journal = "Journal of Computational Chemistry",

}

TY - JOUR

T1 - Hydration of Superoxide Studied by Molecular Dynamics Simulation

AU - Shen, Jian

AU - Wong, Chung F.

AU - McCammon, Andrew J.

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 - 1990/7/1

Y1 - 1990/7/1

N2 - Molecular dynamics was used to study the hydration of superoxide (O ). The Helmholtz free energy of hydration of O  was estimated by the thermodynamic integration method. The diffusion of O  and the water structure around O  were also studied. Two water models were used in the calculations and the results were compared to experiments.

AB - Molecular dynamics was used to study the hydration of superoxide (O ). The Helmholtz free energy of hydration of O  was estimated by the thermodynamic integration method. The diffusion of O  and the water structure around O  were also studied. Two water models were used in the calculations and the results were compared to experiments.

UR - http://onlinelibrary.wiley.com/doi/10.1002/jcc.540110812/full?scrollTo=references

U2 - 10.1002/jcc.540110812

DO - 10.1002/jcc.540110812

M3 - Article

VL - 11

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -

Hydration of Superoxide Studied by Molecular Dynamics Simulation

Abstract

Disciplines

Access to Document

Other files and links

Cite this