CM3296



Molecular Modelling: Theory & Practice

Fundamental concepts of molecular modelling; survey of computational methods; molecular mechanics and force fields; empirical and semi-empirical methods; Ab initio theory; basis sets; electron correlation methods; density functional theory; chemical visualization and graphics models; qualitative molecular orbital theory; potential energy surfaces and minimization' molecular dynamics and Monte-Carlo simulations; calculation of molecular properties (IR, UV, NMR and electron density distribution); use of molecular modelling software (Spartan and Gaussian); applications of modelling to chemical problems, modelling biomolecules: conformational analysis, QSAR, docking, ligand design.

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