Detailed Program
Summer School / Workshop of Molecular Computations for Systems Chemistry
University of Szeged
2009
1st week: June 15-June 20
Theoretical background to Computational Chemistry
Monday 15th June:
a.m. Arriving, Registration, Practical Guide, Overview of the Scientific Program
p.m. Mathematics as the Language of Electron Distribution Imre G. Csizmadia
Practice: INTRODUCTION TO USE OUR COMPUTER SYSTEM
Tuesday 16th June:
a.m. Ab initio (Hartree-Fock) Methods and Basis Sets Imre G. Csizmadia
p.m. Post Hartree-Fock Methods Béla Viskolcz
Practice: INPUT GENERATION, OUTPUTS, VISUALISATION
Wednesday 17th June:
a.m. Topology of Potential Energy Surface Imre G. Csizmadia
p.m. Geometry Optimization I. Imre G. Csizmadia
Practice: COMPUTE A POTENCIAL CURVE, AND POTENTIAL ENERGY SURFACE
Thursday 18th June:
a.m. Accurate Thermodynamic Functions Béla Viskolcz
p.m. to be announced
Practice: COMPUTE HEAT OF FORMATIONS
Friday 19th June:
a.m. Blind-Search for Transition States Béla Viskolcz
p.m. to be announced
Practice: CHARACTERIZATION OF LOCAL MINIMA AND TRANSITION STATES
2nd week: June 22-June 26
Advanced Computational Chemistry
Monday 22th June:
a.m. Chirality of the Potential Energy Surface Imre G. Csizmadia
p.m. Molecular Structural Information Change During Peptide Folding Béla Viskolcz
Practice: COMPUTE RELATIVE HEAT OF REACTIONS
Tuesday 23th June:
a.m. Free Radicals in Oxidation Process Béla Viskolcz
p.m. Protein Structures and Databases Balázs Jójárt
Practice: Potential energy suface of Benzene oxidation
Wednesday 24th June:
a.m. Potential Energy Functions and Force Fields for Molecular Dynamics Balázs Jójárt
p.m. Molecular docking using Autodock software Balázs Jójárt
Practice: VISUALISATION OF PROTEINS AND CONFORMATIONAL ANALYSIS BY MM&MD
Thursday 25th June:
a.m. Protein folding and misfolding modeled by peptides András Perczel
p.m. Computational Drug Design in Practice Tímea Polgár
Practice: MOLECULAR DOCKING
Friday 26th June:
a.m. Solvent effects Zoltán Mucsi
p.m. Reaction Mechanisms by molecular computations Zoltán Mucsi
3rd week: June 29-July 03
Advanced Computational Chemistry in Practice
Monday 29 June:
a.m. Conjugativities as measures of stabilization and reactivity I. Zoltán Mucsi
p.m. Conjugativities as measures of stabilization and reactivity II. Zoltán Mucsi
Practice: COMPUTE A POTENCIAL CURVE, AND POTENTIAL ENERGY SURFACE OF CHIRAL SYSTEMS
Tuesday 30th June:
a.m. Advanced Geometry Optimization Ödön Farkas
p.m. Oniom Models Ödön Farkas
Practice: COMPUTE POLYPEPTIDES CONFORMERS
Wednesday 1st July: Schrödinger Training Jas Gata-Aura
PROTEIN PREPARTION
Introduction to Docking – GLIDE
Introduction to Quatum Polarised Ligand Docking – QPLD
Introduction to Induced Fit Docking – IFD
Practice: HAND-ON SESSION
Thursday 2nd July: Schrödinger Training Jas Gata-Aura
Introduction to Molecular Dynamics - DESMOND
Presentation, Demonstration,
Practice: HAND-ON SESSION
Friday 3rd July:
Dynamics on Self-Assembled Monolayer Milán Szőri
Topology of Electron Density Milán Szőri
Closing Remarks Imre G. Csizmadia
Staff:
- Imre G. Csizmadia (University of Szeged & University of Toronto)
- Béla Viskolcz (University of Szeged)
- Balázs Jójárt (University of Szeged)
- Milán Szőri (University of Szeged)
- András Perczel (University of Eötvös Lorand)
- Ödön Farkas (University of Eötvös Lorand)
- Tímea Polgár (Servier Research Institute of Medical Chemistry)
- Zoltán Mucsi (Servier Research Institute of Medical Chemistry)