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. Author manuscript; available in PMC: 2012 Aug 9.
Published in final edited form as: J Phys Chem B. 2011 Nov 15;115(49):14668–14682. doi: 10.1021/jp208184e

Figure 3.

Figure 3

Intermolecular energy V(r) (in kcal/mol) between Ser–Ser (left) and Asp−–Arg+ (right) as a function of the shared proton-acceptor atom distance r. Energy calculated with the SCPISM [Eq.(19)] and the all-atom CHARMM van der Waals potential. Thick lines correspond to the optimized HB energy based on PMF calculations in explicit water69; thin lines illustrate the dependence of the HB energy with δA [Eq.(18)]. Vw(r) and φ(r) are the water-induced and the gas-phase intermolecular energies, respectively.