Tue04Sep20184:00 pmLewis Hall 101
Colloquium: Laws of Physics Applied to Molecules: Accurate Electronic Structure Calculations and Molecular Dynamics Simulations
Robert J. Doerksen
Department of BioMolecular Sciences
University of Mississippi
Laws of Physics Applied to Molecules: Accurate Electronic Structure Calculations and Molecular Dynamics Simulations
Quantum mechanics, classical mechanics (so-called “molecular mechanics”) and molecular dynamics (which could be classical- or quantum-based) methods can be used to study molecules and molecular systems to provide accurate fundamental properties, to compare to experimental results or to provide insight. In this seminar I will give a brief explanation of a variety of fundamental calculation approaches. I will illustrate the use of the methods for solving practical problems with calculations of optical rotations, NMR chemical shifts and electronic circular dichroism spectra that assist in assigning the absolute configuration of newly discovered natural product molecules and molecular dynamics simulations used to study the role of allosteric modulators of cannabinoid receptors.