Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions (2010)
Attributed to:
Combined quantum mechanics/molecular mechanics (QM/MM) Monte Carlo free energy simulations: a feasibility study
funded by
EPSRC
Abstract
No abstract provided
Bibliographic Information
Digital Object Identifier: http://dx.doi.org/10.1021/jz101279n
Publication URI: http://dx.doi.org/10.1021/jz101279n
Type: Journal Article/Review
Parent Publication: The Journal of Physical Chemistry Letters
Issue: 21