Seminar

Development Applications of Macroscopic Models of Protein Electrostatics

Dr. Donald Bashford
Department of Molecular Biology
Scripps Research Institute
La Jolla, CA 92037

Monday, September 22, 1997
2:00 pm
3269 Beckman Institute

One of the main themes of our research group is the development and application of electrostatic models in which the interior regions and exterior regions of molecules are assigned different dielectric constants, atomic-level detail is incorporated into the definition of the dielectric boundaries, and numerical methods are used to solve the resulting macroscopic electrostatic equations. In combination with other methods from quantum chemistry or molecular mechanics, it is then possible to calculate properties such as solvation energy, pKa, and redox potential. We have applied these methods to enzymes and photosynthetic proteins, and to the energetics of secondary structure formation in peptides.

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