CT Valley Quantum Chemistry/Physics Seminar

Moving-Domain QM/MM Method to Model the Electrostatic Potential in Bio-Macromolecules

Jose A. Gascon
Assistant Professor
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
1:30 pm
Gant Science Complex
Physics Department
Room P121

© 2006 Department of Physics, University of Connecticut
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