Calculation of a complete enzymic reaction surface: Reaction and activation free energies for hydride-ion transfer in dihyrofolate reductase
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Cummins, Peter; Rostov, Ivan; Gready, Jill
Description
We present a two-dimensional grid method for the calculation of complete free-energy surfaces for enzyme reactions using a hybrid quantum mechanical/molecular mechanical (QM/ MM) potential within the semiempirical (PM3) QM approximation. This implementation is novel in that parallel processing with multiple trajectories (replica-exchange molecular dynamics simulations) is used to sample configuration space. The free energies at each grid point are computed using the thermodynamic integration...[Show more]
Collections | ANU Research Publications |
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Date published: | 2007 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/26820 |
Source: | Journal of Chemical Theory and Computation (JCTC) |
DOI: | 10.1021/ct600313b |
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