HBM 632E - Hybrid Meth.in Comput.Chemi.

Course Objectives

1. To introduce frequently used hybrid methods in Computational Chemistry.
2. To teach the application areas of the hybrid molecular modeling methods.
3. To gain the skills required for the applications.
4. To give the basic information required to interpret the computational results.
5. To teach how to compare the computational results with experimental data.

Course Description

Molecular Modelling in Biological Systems, Force Fields and Minimization Methods, Quantum Mechanics in Hybrid Methods, Hybrid Modelling Methods , QM/MM with Subtractive Methods, QM/MM with Additive Methods, NMR Shielding Calculations, QM/MM: Recent Studies in Literature, Statistical Thermodynamics and Ensembles, Free Energy Perturbation, Umbrella Sampling and Histogram Methods, Metadynamics, Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD), QM/MM/MD: Recent Studies in Literature