Computational Chemistry and Fundamentals of Computer Science

The course deals with theoretical and computational methods currently used for the determination of the structure and of the chemical properties of molecules of biological and pharmaceutical interest and for the description of ligand-receptor interactions.

The following issues will be covered:

- Introduction to computer science
- Modern computer architecture
- Computer networks (numerical methods and others)
- Use of the terminal
- Short digression on basic aspects of computer science, digitization and cryptography
- Introduction molecular structure representation
- HF SCF method
- Introduction to the basic sets
- PES and geometry optimization (numerical derivatives)
- MM methods outline of molecular dynamics
- QM / MM outline and conformer search (MonteCarlo and Genetic Algorithms)
- DFT method and notes on Post-Hartree-Fock methods
- IR spectra simulation
- Molecular properties