Chemistry | Computational Chemistry and Molecular Modeling
C572 | ALL | Gilbert


Prerequisites:  C571 or consent of instructor.

Molecular modeling:  computer models of molecules and their behavior in gas
and condensed phases; implicit and explicit solvation models; quantum and
molecular mechanics; search strategies for conformational analysis, geometry

optimization methods; information content from Monte Carlo and molecular
dynamics simulations.  Statistics and chemometrics:  Multivariate statistics

and experimental design, numerical methods, calibration and chemical
analysis,
optimization methods, artificial intelligence, Molecular Design:  de novo
design techniques; quantitative structure activity relationships (QSAR);
Comparative molecular field analysis (CoMFA); docking; molecular diversity
and
combinatorial Libraries.