Chemistry | Computational Chem/Molec Modeling
C572 | 0951 | Baik


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