COMPARISON OF CONTINUUM AND EXPLICIT MODELS OF SOLVATION - POTENTIALSOF MEAN FORCE FOR ALANINE DIPEPTIDE

We compute the potential of mean force (PMF) around the phi and psi to rsions of alanine dipeptide with a Poisson-Boltzmann (PB) method and c ompare these results to simulations in explicit water. The PB method, which includes an apolar solvation term, qualitatively reproduces the PMF profiles generated in the explicit solvent simulation at a markedl y lower computational cost. These results motivate more extensive test ing of continuum methods for the study of conformational and binding e quilibria in solution.