Despite dramatic improvement in computational efficiency and accuracy of explicit solvent protein simulations, implicit treatment of the solven environment remains highly desirable for a wide range of problems, particularly for atomistic simulation of the conformational ensemble of dynamic proteins and protein complexes. We will discuss recent progresses towards the development of an accurate generalized Born (GB)-based implicit solvent protein force field. The model builds on the GB with molecular volume (GBMV) and includes a full nonpolar (NP) solvation model that includes of the Gallicchio-Levy model of protein-solvent dispersion interactions. Implemented on GPU, the GBMV2/NP model is computationally efficiently, accurately reproduces the solvation free energies of protein backbone and sidechains as well as their pair-wise interactions, and recapitulate the conformational equilibria of a set of helical and beta-hairpin peptides.

Towards an accurate implicit solvent protein force field for simulating protein conformational ensembles

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