t.orban at csuohio.edu
Tue Jan 27 16:48:39 CET 2004
Is there a chance to add in g_lie a third term (gamma*<DSASA>) in
calculation of binding free energy as suggested by Jorgensen in:
"Binding Affinities for Sulfonamide Inhibitors with Human Thrombin Using
Monte Carle Simulations with a Linear Response Method" D.K. Jones-Hertzog,
W. Jorgensen, J. Med. Chem. 1997, 40,1539-1549.
More information about the gromacs.org_gmx-developers