Advances in computational biophysics depend critically on the development of accurate effective potentials and powerful sampling methods to traverse the rugged energy landscapes that govern protein folding, binding, and fitness.   I will review work in our lab over the last several years concerning the construction of all-atom implicit solvent effective potentials for proteins and multi-scale methods for simulating their allostery, binding, and folding.   The Analytical Generalized Born Non-Polar (AGBNP) model is an analytical implicit solvent model we have developed for modeling solvated proteins and small molecules.  I will discuss some recent results concerning the parameterization of the AGBNP2 model which includes first shell molecular hydration effects.

Exploring landscapes for protein allostery, binding, and folding with implicit solvation effective potentials

248th National Meeting (2014)

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