화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.101, No.45, 9402-9409, 1997
Computing Bounds on Free-Energy Changes with One and 2-Dimensional Paths
The rapid computation of free energy changes is important for molecular design. Here we examine the use of Hamiltonian switching simulations, which provide rigorous upper and lower bounds to free energy changes, for computing the solvation energy difference of small molecules. We explore a number of switching pathways to shorten the relaxation time of the system and improve convergence of the free energy bounds.