BIMOLECULAR ELECTROSTATICS

Long-range electrostatic forces play crucial role in determining biological properties of macromolecules. One of the major problems one encounters in bimolecular computations is how to describe the bulk water environment of a macromolecule in a computationally effecient manner. A promising way to deal with the above problem is to make use of the continuum electrostatics model in which explicit water environment is replaced by infinite continuous medium with the dielectric properties of water.

PROJECTS:

• "VIRTUAL WATER" -- Making the Generalized Born continuum solvent model work for macromolecules.

• H++ -- an automated web-based server for estimating pKs and adding missing hydrogens to macromolecules.

• The "GEM" project: Analytical Poisson-Boltzmann for bio-molecules.

  
  E-mail: onufriev@cs.vt.edu