Chemistry | Computational Chemical Molecular Modelling
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.