Implementation of an Adaptive Umbrella Sampling Method for the Calculation of Multidimensional Potential of Mean Force of Chemical Reactions in Solution

Ramkumar Rajamani; Kevin J. Naidoo; Jiali Gao

doi:10.1002/jcc.10315

Implementation of an Adaptive Umbrella Sampling Method for the Calculation of Multidimensional Potential of Mean Force of Chemical Reactions in Solution

Ramkumar Rajamani, Kevin J. Naidoo, Jiali Gao

Chemistry (Twin Cities)

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

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Abstract

The implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution was described. The effect of aqueous solution on the free energy surface for the proton transfer reaction of [H₃N-H-NH ₃]⁺ was investigated. A combined quantum mechanical and molecular mechanical AM1/TIP3P potential was used for the investigation.

Original language	English (US)
Pages (from-to)	1775-1781
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	24
Issue number	14
DOIs	https://doi.org/10.1002/jcc.10315
State	Published - Nov 15 2003

Keywords

Adaptive umbrella sampling
Combined QM/MM
Free energy surfaces
Proton transfer

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AB - The implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution was described. The effect of aqueous solution on the free energy surface for the proton transfer reaction of [H3N-H-NH 3]+ was investigated. A combined quantum mechanical and molecular mechanical AM1/TIP3P potential was used for the investigation.

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KW - Proton transfer

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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

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