. Author manuscript; available in PMC: 2008 Aug 30.

Published in final edited form as: J Am Chem Soc. 2007 Apr 7;129(17):5419–5429. doi: 10.1021/ja066950n

Table 4.

Relative Free Energy of Solvation, ΔΔG_solv (kcal/mol), D-(+)-biotin conformations from QM/MM/MC Simulations

Solute	E_{QM solute}	E_{MM solute-solvent van der Waals}	E_{QM/MM solute-solvent electrostatic}	ΔΔG_solv^a
11	−154.5	−12.7	−177.7	+37.3 ± 2.2
12	−141.2	−9.3	−202.3	+2.8 ± 2.0
13	−149.4	−10.9	−193.9	+17.6 ± 1.2
14	−141.8	−9.0	−205.9	0.0

ΔG_solv = (E_{solute-solvent electrostatic} + E_{solute-solvent van der Waals}) − E_QM. ΔΔG_solv = ΔG_{solv (11,12,13 or 14)} − ΔG_{solv (14)}.