Locally enhanced sampling in free energy calculations: Application of mean field approximation to accurate calculation of free energy differences

Verkhivker, Gennady; Elber, Ron; Nowak, Wieslaw
November 1992
Journal of Chemical Physics;11/15/1992, Vol. 97 Issue 10, p7838
Academic Journal
Mean field approximation is employed for accurate calculation of free energy differences. Significantly enhanced sampling is obtained for local changes. In an example for the mutation of a residue in a protein, the increase in the sampling yielded converged results at a significantly lower computational cost than the usual approach.


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