Summer School / Workshop of Molecular Computations for Systems Chemistry, Hungary, 14 June-5 July

Summer School / Workshop, University of Szeged, Hungary
14th June - 5th July 2009

Purpose: The purpose of this Summer School/Workshop is to help students to produce publishable papers in peer-reviewed internationally recognized journals of relatively high impact factor (IF>1.0)

Duration: Five weeks long in the summer of 2009. The exact starting date will be determined according to the dates of the final examinations of those Universities where the students are coming from.

Qualification: Students completed at least 2nd year University study could be qualified if their proposed research projects are acceptable.

Projects: Students should submit their own research proposals. Students are selected on the bases of the viability of their proposed research projects.

Introductory Level (14 June - 21 June 2009)
* Concepts of Potential Energy Surfaces (PES) for molecular computations and chemical reactions
* Topological Potential Energy Eurfaces (PES) and locations of minima and transition states
* Molecular structure optimization and Vibrational characteristics associated with critical pts. of PES
* Thermodynamic and chemical stability of molecular structures
* Topological analysis (AIM) of electron density

Intermediate Level (21 June -28 June 2009)
* Schrödinger's equation as a mathematical equivalent of molecular structure
* One-electron and many-electron wave functions and Hartree-Fock formalism in the ab initio framework
* Density functional formalism in first principle molecular computations
* Thermodynamic functions of molecular structure
* Thermodynamoc properties to predict chemical reactivity

Advanced Level (28 June - 5 July 2009)
* Visualization and basic computations of proteins
* Molecular Dynamic Simulation
* Conjugativity (e.g: aromaticity) of organic functional groups
* Synthesizability of pharmaceutical compounds
* Molecular docking and pharmaceutical activity

There is more detailed info on this website:
http://www.drugcent.com/?q=events/ss2008