Protein Science, Vol 7, Issue 1 206-210, Copyright © 1998 by Cold Spring Harbor Laboratory Press

FOR THE RECORD

Computation of electrostatic complements to proteins: A case of charge stabilized binding

L. T. CHONG, S. E. DEMPSTER, Z. S. HENDSCH, L. P. LEE and B. TIDOR
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307

Recent evidence suggests that the net effect of electrostatics is generally to destabilize protein binding due to large desolvation penalties. A novel method for computing ligand-charge distributions that optimize the tradeoff between ligand desolvation penalty and favorable interactions with a binding site has been applied to a model for barnase. The result is a ligand-charge distribution with a favorable electrostatic contribution to binding due, in part, to ligand point charges whose direct interaction with the binding site is unfavorable, but which make strong intra-molecular interactions that are uncloaked on binding and thus act to lessen the ligand desolvation penalty.
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