BIMOLECULAR ELECTROSTATICS
"VIRTUAL WATER" -- The Generalized Born Approximation
The analytic generalized Born (GB) approximation is an efficient model that describes electrostatics of molecules in solution. Below is a somewhat outdated (circa ~ 2002) description of what that is. For more up-to-date information consult recent publications; some of them can be found in my ``publications" page.
- What is GB?
The most attractive feature of the GB model is in its potential to replace the need for explicit water molecules in the Molecular Dynamics (MD) simulations. In fact, the analytic GB model is very easily integrated into standard molecular modeling codes (AMBER-7).
- MD simulations using the new GB model.
- GB model is used to calculate pK values in proteins.
- GB model in the analysis of
protein folding energetics.
E-mail: onufriev@cs.vt.edu