Modeling Aqueous Solvation in Biology

University Of California San Francisco, San Francisco CA

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Abstract

DESCRIPTION (provided by applicant): We propose a collaboration between Ken Dill (UCSF) and Vojeslav Vlachy (Slovenia) to develop simplified models for the solvation of nonpolar, polar, and ionic solutes in water. We will use models such as the MB model and others, used in conjunction with Monte Carlo simulations, integral equation theories, and by thermodynamic perturbation methods. The questions of interest complement those that can be addressed by all-atom computer simulations: What is the reason that hydrophobicity involves a large heat capacity? Why is the enthalpy of solvation often positive for hydrocarbons in water? What are the effects of solute geometry: is solute binding inside a cavity different than binding to a sphere? How do alcohols and urea perturb water structure? What is the basis for the Hofmeister series, whereby salts in solution change the hydrophobic effect? What makes some salts chaotropic and others kosmotropic? We believe these are important problems of general principle that have not yet been addressed by modeling studies, and that could be of considerable importance in fundamental biochemistry.