Chemistry | C572 Computational Chemistry and Molecular Modeling
C572 | 15812 | Tba

C572 Computational Chemistry and Molecular Modeling (3 cr.) P: CHEM
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.