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Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction.
Ian L. Rogers
Kevin J. Naidoo
Published in:
J. Comput. Chem. (2017)
Keyphrases
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driving forces
average error
rms error
chemical reaction
root mean square
reaction diffusion
chemical reactions
clinical setting
cross section
security analysis
drug discovery