(113g) A Benchmark Set for Validating and Testing Free Energy Estimation Methods in Molecular Design

Authors: 
Shirts, M. R., University of Virginia


There has been both intense interest and significant confusion in the simulation and theory community in determining the most efficient and reliable methods to perform free energy calculations. In this talk, I present a benchmark set for calculating free energies of molecular transformations in solution, and use this set to compare the performance of a range of published free energy methods, including thermodynamic integration, free energy perturbation, the weighted histogram analysis method, the Bennett acceptance method, transition matrix approaches, and the Wang-Landau based methods. I will describe efforts to generalize this benchmark set, including the distribution of initialization files for a number of different computational computation platforms to make it a truly general benchmark, which will hopefully provide significant guidance to the simulation field.