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. Author manuscript; available in PMC: 2014 May 14.
Published in final edited form as: J Chem Theory Comput. 2013 Mar 18;9(5):2226–2234. doi: 10.1021/ct4001087

Table I.

Model systems for aNCI analysis.

Solute-solvent
system		 SN2 reaction in solvent Ligand-protein system
subsystem H2O Benzene Reactant state Transition state BIIB021 VHD
environment Water Water Water Water Protein, water Protein, water
Cubic box length 40 40 50 50 70 70