Free Energy Simulations Over
Creation/Annihilation Paths
for a Flexible Solute
Abstract:
The inclusion of molecular flexibility into free energy
simulations
over creation/annihilation paths has been analyzed.
A new formalism is presented for such simulations
with the intramolecular degrees of freedom being active
during the simulation and a recently
introduced path is reviewed that allows the inclusion
of the flexibility using separate
simulations.