CT Valley Quantum Chemistry/Physics Seminar
Moving-Domain QM/MM Method to Model the Electrostatic Potential in Bio-Macromolecules
UConn Chemistry Department
In this talk, I will introduce a self-consistent computational protocol for modeling protein electrostatic potentials according to static point- charge model distributions. The protocol involves a simple space-domain decomposition scheme where individual molecular domains are modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) protein environment. Quantum mechanically derived point charges can be obtained for a specific protein, thus taking into account specific polarization effects.
Friday, December 8, 2006
Gant Science Complex