Timothy Giese and Şölen's Ekesan's new paper entitled "Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis" is the cover of the latest issue of The Journal of Physical Chemistry A.

The image is the depiction of an extended variational free energy profile method (vFEP) to compute high-dimensional free energy surfaces for chemical reactions and processes. The analytic representation of the surface enables minimum free energy pathways to be determined and provides new tools for adaptive biasing methods.

The paper also reports the implementation of high-dimensional profiles based on the multistate Bennett acceptance ratio (MBAR) method.

Software for N-Dimensional Free Energy Surface, NDFES, for both FvFEP and MBAR is available to the public as part of a free energy tool kit at:
https://gitlab.com/RutgersLBSR/fe-toolkit