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Digital biology: protein-ligandinteractions
Nanomaterials: proteins and water, cell membranes
Key issue:modulation of dielectric effect by hydrophobic groupsL. Ridgway Scott
The Institute for Biophysical Dynamics, the Computation Institute, and theDepartments of Computer Science and Mathematics, The University of Chicago.Last year at the IMA, Univ. of Minnesota (thanks to NSF).This talk is based on joint work with Wah Chiu (Baylor College of Medicine),Ariel Ferndandez (Rice Univ.), Andy McCammon (UCSD), Kristina RogalePlazonic (Princeton), Harold Scheraga (Cornell), and and at U. Chicago: SteveBerry, Peter Brune, Chris Fraser, and Matt Knepley.
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1 Ligand binding removes water: dehydrons
L IG A N DOHCHnCHnCHnOHHHHONCC O H NCHnCHnCHn
Binding of ligand changes underprotected hydrogenbond (high dielectric) to strong bond (low dielectric)
No intermolecular bonds needed!
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1.1 Intermolecular versus intramolecular
CCHnCHnCHnHNC O H NCHnCHnCHnL IG A N DO
Intermolecular versus intramolecular hydrogen bonds.Energetic contribution to binding comparable.Desolvation cost for intermolecular bond may be higher.
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