The
Laboratory of Dr. Jimmie M. Purser
Introduction
What is Molecular Modeling?
Molecular modeling, also known as molecular mechanics, is a method to calculate the structure and energy of molecules based on nuclear motions. Electrons are not considered explicitly, but rather it is assumed that they will find their optimum distribution once the positions of the nuclei are known. This assumption is based on the Born-Oppenheimer approximation of the Schrödinger equation.
 
Molecular mechanics methods are based on the following principles:
- Nuclei and electrons are lumped into atom-like particles.
- Atom-like particles are spherical (radii obtained from measurements or theory) and have a net charge (obtained from theory).
- Interactions are based on springs and classical potentials.
- Interactions must be pre-assigned to specific sets of atoms.
- Interactions determine the spatial distribution of atom-like particles and their energies.
Our Research
Our research activities are two-fold: (1) support for departmental research projects dealing with chiral molecules; (2) exploration into environmental impact resulting from structural differences in similar molecules, environmental stereospecificity. In particular, our interests lie in how ligands impart stereospecificity in subsequent reactions that are catalyzed by the metal center in transition metal complexes.
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