- Entwicklung, Adaptation, Optimierung und Einsatz von wissenschaftlichen Anwendungen auf parallelen und verteilten HPC Architekturen.
- Integration von existierenden Methoden und Algorithmen in Software für mehrskalige Modellrechnungen/Simulationen von komplexen Systemen/Vorgängen. Von besonderem Interesse sind nano-strukturierte Materialien, Phänomene an Grenzflächen, biomolekulare Systeme wie Proteine und Komplexe.
- GPU-Computing und Grid-Computing.
- Particle Swarm Optimisation - parallele Implementierung und Anwendungen (Library ArFlock).
Siehe auch: SimLab NanoMikro.
Ausgewählte Publikationen
Titel |
Autoren |
Quelle |
Jahr |
| Performance assessment of different constraining potentials in computational structure prediction for disulfide-bridged proteins |
I. Kondov, A. Verma, and W. Wenzel
|
Comput. Biol. Chem. 35, 230
|
2011 |
| Multiscale materials and biomolecular simulations at Simulation Lab NanoMikro |
I. Kondov, R. Maul, K. Klenin, M. Brieg, A. Poschlad, A. Bagrets, V. Meded, and S. Bozic
|
Computational Methods in Science and Engineering: Proceedings of the Workshop SimLabs@KIT, pp. 5-16, Karlsruhe, KIT Scientific Publishing
|
2011 |
| Protein Structure Prediction using Particle Swarm Optimization and a Distributed Parallel Approach |
I. Kondov and R. Berlich
|
Proc. "Biologically inspired algorithms for distributed systems", ICAC '11 8th International Conference on Autonomic Computing
Karlsruhe, Germany,
pp. 35-42, ACM
|
2011 |
| Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye-Semiconductor System Alizarin-TiO2 |
J. Li, I. Kondov, H. Wang, and M. Thoss |
J. Phys. Chem. C 114, 18481 |
2010 |
| Folding path and funnel scenarios for two small disulfide-bridged proteins |
I. Kondov, A. Verma and W. Wenzel |
Biochemistry 48, 8195 |
2009 |
| Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]- |
I. Kondov, V. Vallet, H. Wang, and M. Thoss |
J. Phys. Chem. A 112, 5467 |
2008 |
| Vibronic Effects in Single Molecule Conductance: First-Principles Description and Application to Benzenealkanethiolates between Gold Electrodes |
C. Benesch, M. Čížek, J. Klimeš, I. Kondov, M. Thoss, and W. Domcke |
J. Phys. Chem. C 112, 9880 |
2008 |
| Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces |
M. Thoss, I. Kondov, and H. Wang |
Phys. Rev. B 76, 153313 |
2007 |
| Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye-Semiconductor Systems: First-Principles Description and Application to Coumarin 343-TiO2 |
I. Kondov, M. Cizek, C. Benesch, H. Wang, and M. Thoss |
J. Phys. Chem. C 111, 11970 |
2007 |
