COMPUTING BOUNDS ON FREE ENERGY CHANGES WITH ONE AND TWO DIMENSIONAL PATHS

@inproceedings{Jarque1997COMPUTINGBO,
  title={COMPUTING BOUNDS ON FREE ENERGY CHANGES WITH ONE AND TWO DIMENSIONAL PATHS},
  author={Cristina Jarque and Bruce Tidor},
  year={1997}
}
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. 

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