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Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution
Author(s) -
Rajamani Ramkumar,
Naidoo Kevin J.,
Gao Jiali
Publication year - 2003
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.10315
Subject(s) - potential of mean force , umbrella sampling , aqueous solution , potential energy surface , quantum chemical , chemistry , histogram , sampling (signal processing) , quantum , computational chemistry , molecule , molecular dynamics , computer science , biological system , physics , quantum mechanics , artificial intelligence , organic chemistry , filter (signal processing) , computer vision , biology , image (mathematics)
Abstract We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solution on the free energy surface for the proton transfer reaction of [H 3 N—H—NH 3 ] + using a combined quantum mechanical and molecular mechanical AM1/TIP3P potential. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1775–1781, 2003