Chemical frustration in the protein folding landscape: grand canonical ensemble simulations of cytochrome c
P. Weinkam, F.E. Romesberg, P.G. Wolynes, Biochemistry (2009) 48:2394-2402.
A grand canonical formalism is developed to combine discrete simulations for chemically distinct species in equilibrium. Each simulation is based on a perturbed funneled landscape. The formalism is illustrated using the alkaline-induced transitions of cyt c as observed by FT-IR spectroscopy and with various other experimental approaches.