[no subject]

From: "Unknown" <chemistry-request "at@at" ccl.net>
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 "at@at" 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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