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. Author manuscript; available in PMC: 2017 Dec 4.
Published in final edited form as: J Chem Theory Comput. 2016 Oct 24;12(11):5411–5421. doi: 10.1021/acs.jctc.6b00552

Figure 1.

Figure 1

Average force and corresponding potential of mean force (PMF) for deprotonation of model compounds Asp and Lys. (a) Average force 〈∂U/∂λ〉 calculated at different values of λ. The average force was obtained from the second half of the 1-ns thermodynamic Integration (SI). Lines are the best fits to a linear function 2A(λ − B) (see Eq. 5). (b) Corresponding PMF function of λ (integration of the average force). In (a) and (b), data from the hybrid-solvent,8 GRF-25 and PME-based CpHMD simulations are shown in black, green and red, respectively. The unit of force or PMF is kcal/mol.