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Hydration of superoxide studied by molecular dynamics simulation
Author(s) -
Shen Jian,
Wong Chung F.,
McCammon J. Andrew
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110812
Subject(s) - molecular dynamics , helmholtz free energy , chemistry , superoxide radical , dynamics (music) , superoxide , diffusion , thermodynamics , computational chemistry , chemical physics , physics , organic chemistry , acoustics , enzyme
Molecular dynamics was used to study the hydration of superoxide (O 2 − ). The Helmholtz free energy of hydration of O 2 −was estimated by the thermodynamic integration method. The diffusion of O 2 −and the water structure around O 2 −were also studied. Two water models were used in the calculations and the results were compared to experiments.