Ryan Bitetti-Putzer

Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface.

Wei Yang, Donghong Min, Guohui Li, 2007, The Journal of chemical physics.

Free energy simulations: use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence.

Wei Yang, Martin Karplus, M. Karplus, 2004, The Journal of chemical physics.

Chaperoned alchemical free energy simulations: a general method for QM, MM, and QM/MM potentials.

Wei Yang, Martin Karplus, M. Karplus, 2004, The Journal of chemical physics.

Generalized ensembles serve to improve the convergence of free energy simulations

Wei Yang, Martin Karplus, M. Karplus, 2003 .