19th-banner-rev.gif

Book of Abstracts: Albany 2011

category image Albany 2011
Conversation 17
June 14-18 2011
©Adenine Press (2010)

Thermodynamics of Waters Sequestered inside Macromolecules.

The talk will discuss application of concepts developed while working in the Beveridge Laboratory. Grand-canonical ensemble simulations (1,2) were shown to be well suited for the exploration of solvent occupancy of isolated pockets inside macromolecules (3). From the ensemble of configurations thus generated, the concept of generic sites (4) serves to identify distinct water sites inside proteins. The thermodynamics of different waters will be characterized both using the technique developed in the Lazaridis Laboratory (5,6) and by comparison of occupancies from simulations run at different chemical potentials. The work is done in collaboration with Roman Osman.

References
  1. D.J. Adams, Molec. Phys., 29, 307-311 (1975).
  2. M. Mezei, Mol. Phys., 61, 565-582 (1987); Erratum, 67, 1207-1208 (1989).
  3. H. Resat, and M. Mezei,J. Am. Chem. Soc., 116, 7451-7452 (1994).
  4. M. Mezei and D.L. Beveridge, J. Comp. Chem. 6, 523-527 (1984).
  5. Z. Li and T. Lazaridis, J. Phys. Chem. B 109, 662-670 (2005).
  6. Z. Li and T. Lazaridis, J. Phys. Chem. B 110, 1464-1475 (2006).

Mihaly Mezei

Department of Structural and Chemical Biology Mount Sinai School of Medicine New York, NY 10029

Ph: 212-659-5475
Mihaly.Mezei@mssm.edu