From tropsha@gibbs.oit.unc.edu Wed Jan  6 20:05:57 1993

We apply the free energy simulations technique to address the problems of
relative binding free energy of different inhibitors (Tropsha&Hermans, Protein
Engineering, 1992, v.5, p.29-55.  Similar research was done by P. Kollman group
(J.Med.Chem.,1991,v.34,p.2654-2659.  The role of H-bonds in binding is addressed in
such studies implicitely if the inhibitors differ in an H-bond making group.  I will
be happy to go into further discussion of the approach if you so desire.

Sincerely,

Alexander Tropsha, Ph.D.
Assistant Professor, Director
The Laboratory for Molecular Modeling
School of Pharmacy
UNC-Chapel Hill
Chapel Hill, NC 27599

From: Wolfgang Sauer <sauer@organik.uni-erlangen.de>

ein Artikel, der mir spontan zu Ihrer Frage einfiel, ist
D.H.Williams: "The Molecular Basis of Biological Order"
               Aldrichim. Acta _24_(3), 71-80 (1991) mit einem Addendum in
               Aldrichim. Acta _25_(1), 9 (1992).
		Wolfgang Sauer.
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