Citation
C. Jarque et T. Bruce, COMPUTING BOUNDS ON FREE-ENERGY CHANGES WITH ONE AND 2-DIMENSIONAL PATHS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(45), 1997, pp. 9402-9409
Citations number
30
Categorie Soggetti
Chemistry Physical
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106
→ ACNP
Volume
101
Issue
45
Year of publication
1997
Pages
9402 - 9409
Database
ISI
SICI code
1089-5647(1997)101:45<9402:CBOFCW>2.0.ZU;2-T
Abstract
The rapid computation of free energy changes is important for molecula
r 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.