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Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions |
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| Authors: | Jonah Z Vilseck Jakub Kostal Julian Tirado‐Rives William L Jorgensen |
| Institution: | Department of Chemistry, Yale University, New Haven, Connecticut |
| Abstract: | |
| Keywords: | quantum mechanics and molecular mechanics BOSS Gaussian 09 charge model 5 Henry reaction methyl transfer reaction reaction path |