Principal Investigator Jacob White
Computer simulation is an important tool for investigating biomolecule electrostatics, which can be used to aid drug design and predictive testing. However, the numerical techniques used in these simulation tools do not exploit the “fast solver” approaches that are widely used in analyzing integrated circuit interconnects. In collaboration with Bruce Tidor’s laboratory, we have adapted one of the popular integral formulations for analysis of biomolecule electrostatics to develop new computational methods that are faster for calculating electrostatic interactions. We have used this approach to develop a fast integral-equation based method for computing the electrostatic forces involved in ligand-receptor binding, and to develop a matrix-implicit optimization method for determining optimal charge distributions among biomolecules.