Free energy differences between two conformational states can be efficiently obtained by the confinement method. The technique is conceptually simple and computationally robust. We have introduced new algorithms to significantly speed up convergence and lower the statistical errors. We will also show that the confinement method can be used as alternative to alchemical free energy simulations for calculating chemical free energy differences. The method will be illustrated by a study of the differential stabilities between native and mutant sequences of the GB1 hairpin.

Free energy simulations with the confinement method

251st National Meeting (2016)

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