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Site etcQuantum Molecular Sciences

Status: April 2008. Compiled by: Geza Fogarasi/Peter Pulay

Site of University/Research Institution, in which QMS is represented
1. Eotvos University, Budapest, Inst. of Chemistry
GEZA FOGARASI; vibrational spectra, ab initio dynamics;

PETER SURJAN; electron correlation, many-body problems, electron localization, exchange perturbation theory.

PETER G. SZALAY; electron correlation, methods and computer programs, Coupled-Cluster Theory, Multireference CI methods, gradient theory

ATTILA G. CSASZAR; theoretical molecular spectroscopy, ab initio thermochemistry.

2. Hungarian Academy of Sciences, Chemistry Research Center

ISTVÁN MAYER; physical nature of the chemical bond, theory of intermolecular interactions.

GYÖRGY LENDVAY; Kinetics and dynamics of elementary reactions

IMRE PÁPAI; transition metal complexes in homogeneous catalysis

3. University of Debrecen, Inst. Theoretical Physics

AGNES NAGY; density functional theory, relativistic quantum mechanics

AGNES VIBOK; occupational number representation in quant. chem., chemical kinetics.
4. Budapest University of Technology and Economics,

4a) Dept. Theoret. Physics

JANOS PIPEK; density functional theory, wavelets, coherent states.
4b) Dept. Inorganic and Analytical Chemistry

GABOR I. CSONKA; application and development of computational techniques

TAMAS VESZPREMI; organometallic chemistry, photoelectron spectroscopy
5. University of Szeged, Dept. Physical Chemistry

TAMAS KORTVELYESI; protein-ligand interactions, homology modeling.


National Institute of Chemistry

The Laboratory for Molecular Modelling and NMR Spectroscopy was recently divided into three laboratories. The newly organised laboratories, their research programmes and projects follow:
Laboratory of Biocomputing and Bioinformatics (Head: Dr. Janez Mavri).

Full time researchers: Dr. Branko Borštnik, Dr. Danilo Pumpernik, Dr. Jernej Stare, Dr. Tomaž Šolmajer, (Four graduate students).


Molecular simulations and bioinformatics

- Quantum chemical calculations of structural and electronic parameters of molecules and supramolecular systems.

- Studies of dynamics of formation and decay of intermolecular bonds atom-transfer reactions

- Simulation of proton dynamics and proton transfer reactions in hydrated and hydrogen-bonded systems using the methods of classical and quantum molecular simulations

- Studies of structure and catalytic activity of titanosilicalite zeolites

- Study of endogeneous cancerogenesis

- Bioinformatics and study of biological evolution

- Structure-based drug design approach is used for mechanistic studies of enzyme inhibition and design of novel bioactive compounds

Structure based design of novel inhibitors of DNA gyrase (T. Šolmajer)

Design and Optimization of Zeolite Catalysts by Molecular Modeling Methods (J. Stare)
Laboratory of Biomolecular Structure (Head: Dr. Franc Avbelj ).

Full time researchers: Dr. Simona Golič Grdadolnik, Dr. Jože Grdadolnik, (Three graduate students). Part time: Dr. Dušan Hadži (Honory Member of the Institute).


Protein folding and dynamics of biomolecular systems (F. Avbelj)

- Studies of structure and dynamics of biomolecular systems (proteins, ligands, membranes, and related complexes) using nuclear magnetic resonance, vibrational spectroscopy, and computer simulations (Monte Carlo, molecular dynamics)

- Studies of electrostatic interactions, hydrogen bonds, solvation (electrostatic screening), and hydrophobic interactions in proteins, ligand-receptor and ligand-membrane complexes

- Studies of energetics and kinetics of the protein folding process

- Development of algorithms for predicting secondary and three-dimensional structure of proteins (protein folding problem, structural genomics)

- Conformational studies of novel drugs in relation with their biological activity

- Studies of hydrogen bonding using experimental and theoretical methods

- Development of new methods for conformational studies of molecules by the high-resolution nuclear magnetic resonance spectroscopy.

Laboratory of Molecular Modeling (Head: Dr. Dušanka Janežič)

Full time researchers: Dr. Urban Borštnik, Dr. Urban Bren, Dr. Milan Hodošček, Dr. Janez Konc, Dr. Franci Merzel, Dr. Matej Praprotnik, (Four graduate students).


Computer simulation of molecular structure and dynamics (Dr.Dušanka Janežič)


Computer Algorithms Development for Macromolecular Simulation (Dr. Dušanka Janežič)

Computer simulations and analysis of collective motions of biomolecules (Dr. Franci Merzel)
Development and application of methods for molecular modeling:

- Symplectic methods for molecular dynamics simulations of macromolecules.

- Combination of molecular dynamics methods, normal mode vibrational analysis, and quasiharmonic analysis of proteins in solutions for studying protein hydration.

- Development and use of QM/MM methods.

- Development of computationally efficient methods for determining the time-dependent electronic structure of molecules based on the Kohn-Sham formulation of the density functional theory.

- Development and application of quantum chemical and classical approaches for calculating reaction mechanisms, especially calculating the ionic reactions of isocyanides.

- Development of new and effective network topologies for connecting personal computers into computational clusters.


Listed are Professors in permanent positions

FP: full professor

AP: associate professor
University of Vienna:

P. Schuster (FP,retired) Theoretical Biochemistry

H. Lischka (FP,retired) Multireference Methods and dynamics

O. Steinhauser (FP) MD of proteins

St. Boresch (AP) MD of proteins

W. Jakubetz (AP) Quantum dynamics

A. Karpfen (AP) Quantum Chemistry of hydrogen bonds

P. Wolschann (AP) Quant. Chem. Applications in

pharmaceutical Chemistry

Th. Hofmann-Ostenhof (AP) Mathematical Physics

I. Hofacker (AP) Theoretical Biochemistry

Ch. Flamm (AP) Theoretical Biochemistry

J. Hafner (FP) Comp. Material Science

G. Kresse (FP) Comp. Material Science

R. Podloucky (AP) Comp. Material Science

P. Herzig (AP) Comp. Material Science

G. Zifferer (AP) Polymer Modeling
Technical University Vienna

J. Redinger (AP) Comp. Material Science

P. Mohn (AP) Comp. Material Science

P. Blaha (AP) Comp. Material Science

University of Innsbruck

B.M.Rode (FP) Solvation of transition metals

ab initio dynamics

K. Liedl (AP) Drug Chemistry

M. Probst (AP) Ion Physics
University of Graz

A. Sax (AP) Silicon Chemistry

Technical University of Graz

M. Ramek (AP) Oligopeptides


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