Abstract
We here combine the electrostatically embedded multiconfiguration molecular mechanics (EE-MCMM) method for generating global potential energy surfaces in the presence of an electrostatic potential with molecular mechanics (MM). The resulting EE-MCMM/MM method is illustrated by applying it to carry out a molecular dynamics simulation for the symmetric bimolecular reaction CI - + CH3Cl → CICH3 + CI- in aqueous solution with hybrid density functional theory as the quantum mechanical level. The potential of mean force is calculated, and the free energy barrier is found to be 25.3 kcal/mol, which is in good agreement with previous work. The advantage of the combined EE-MCMM and MM method is that the number of quantum mechanical calculations required for the active subsystem is very small compared to straight direct dynamics.
Original language | English (US) |
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Pages (from-to) | 1032-1039 |
Number of pages | 8 |
Journal | Journal of Chemical Theory and Computation |
Volume | 4 |
Issue number | 7 |
DOIs | |
State | Published - Jul 1 2008 |