Seminar

Theoretical Description of Biomolecular Hydration - A Potential of Mean Force Approach

Dr. Angel Garcia
Los Alamos National Laboratories
Los Alamos, NM

Monday, Sept. 15, 1997
3:00 pm
3269 Beckman Institute

I will present a statistical mechanical description of biomolecular hydration that accurately describes the hydrophobic and hydrophilic hydration of proteins and DNA. The local density of water around a biomolecule is obtained by means of potential-of-mean-force (PMF) expansion in terms of pair- and triplet-correlation functions of bulk water and dilute solutions of nonpolar atoms in water. The PMF expansion to triplet-correlation functions is sufficient to describe hydrophilic hydration. Other closure relations (proximity approximations) are needed to describe hydrophobic hydration. The accuracy of the method is verified by comparing the PMF results with the local density of water around peptides and with the position of structural waters found in high resolution protein and DNA crystals.

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