Summer School 2014

9th Annual European Molecular Computational Summer School
for Life Science Students

University of Szeged, Hungary, EU

12 May – 27 June 2014

Each topic represents a lecture that varies between 2 and 4 hours.

 

Date Lecturer Lecture Practice
Mon. 12 May

Andras Varró
Béla Viskolcz
Imre G. Csizmadia

Greetings (11:00)
Exposition of the Projects (all of us), Molecular Evolution
Introduction remarks, Renewal
Setup of the students’ PC
Tue. 13 May Methos L. Müller Basics of Computational Informatics Literature Search in Online Library (BF)
Wed. 14 May Imre G. Csizmadia Chemistry as an Excursion on Potential Energy Surfaces (PES) Practical introduction to Mendeley (BJ&AR)
Thur. 15 May Imre G. Csizmadia Critical Points (CP) on the PES Practical introduction to ChemOffice software (MSZ&GK)
Fri. 16 May Imre G. Csizmadia Gradients and Hessians of the PES Practical introduction to Origin software (MSZ)

 

Quantum Chemical Background

Date Lecturer Lecture Practice
Mon. 19 May

Imre G. Csizmadia

Introduction to First Principles Calculations I. Hartree-Fock Methods My first Gaussian input (BV&BF&MSZ)
Tue. 20 May Béla Viskolcz Introduction to First Principles Calculations II. Basis Sets Study of the Basis set effect(BV&BF&MSZ)
Wed. 21 May Imre G. Csizmadia Electron Correlation Methods Method dependence of the PES(BV&BF&MSZ)
Thur. 22 May Béla Viskolcz Density Functional Theory and Its Applications Project work
Fri. 23 May Béla Viskolcz Gradients and Hessians of the PES Project work
Mon. 26 May

Enrique Gómez Bengoa

Applications of Density Functional Theory in chemical catalysis Project work
Tue. 27 May Michael Owen Ab initio calculations in practice II.: Scan Project work
Wed. 28 May Béla Viskolcz Ab initio calculations in practice III.: Normal mode analysis Project work
Thur. 29 May Milán Szőri Statistical Thermodynamics: from Molecule to Ensemble Project work
Fri. 30 May Milán Szőri Application of Hess’s law to calculation of the heat of formation Project work
Mon. 2 June Béla Viskolcz Project work Project work

 

Molecular Structure

Date Lecturer Lecture Practice
Tue. 3 June

Svend Jensen

Searching for Transition States Project work
Wed. 4 June Béla Viskolcz Project work Project work
Thur. 5 June Milán Szőri Introduction to Force Fields I. Optimizations with AMBER force field
Fri. 6 June Balázs Jójárt Introduction to Docking Force Field Calculations

 

Reaction Mechanisms

Date Lecturer Lecture Practice
Mon. 9 June

Pentecost

   
Tue. 10 June   Working on Poster Presentation Working on Poster Presentation
Wed. 11 June Zoltán Mucsi Reaction Mechanisms by Molecular Computations Project work
Thur. 12 June Zoltán Mucsi Systems Chemistry Project work

 

Macromolecules Modeling and Molecular Dynamics

Date Lecturer Lecture Practice
Fri. 13 June David Setiadi TBA Working on Poster Presentation
Mon. 16 June   Working on Poster Presentation Working on Poster Presentation
Tue. 17 June Balázs Jójárt Protein Structures and Databases  

 

4nd Annual Central European Visegrad Symposium (Czeh Republic)

Date Lecturer Lecture Practice
Wed. 18 June   Attendance at Symposium  
Thur. 19 June   Attendance at Symposium  
Fri. 20 June   Attendance at Symposium  

 

Practical Applications

Date Lecturer Lecture Practice
Mon. 23 June Szilárd Fejér Modeling Viral Interactions Project work
Tue. 24 June Szilárd Fejér Folding of Nucleic acids Project work
Wed. 25 June Béla Viskolcz Free Radicals in Oxidation Processes and Oxidative Stress Working on Final Report
Thur. 26 June Imre Jákli Toroidal representation of Conformational PES Working on Final Report
Fri. 27 June Zoltan Mucsi The Art of Drug Design Working on Final Report

 

Participating Lecturers Listed in Alphabetical Order According to First Name

# Lecturer University
1 Balázs Jójárt University of Szeged (Hungary)

2

Béla Viskolcz University of Szeged (Hungary)
3 David Setiadi University of New York (USA)
4 Enrique Gómez Bengoa University of the Basque Country (Spain)
5 Imre G. Csizmadia University of Toronto (Canada)
6 Imre Jakli Eötvös Loránd University (Hungary)
7 László Müller University of Szeged (Hungary)
8 Michael C. Owen Forschungszentrum Jülich (Germany)
9 Milán Szőri University of Szeged (Hungary)
10 Svend Jensen Aarhus University (Denmark)
11 Szilárd Fejér University of Szeged (Hungary)
12 Zoltán Mucsi Budapest University of Technology and Economics (Hungary)