Grant-funded Project Nr. 181/2002/B-FYZ/MFF
Final Report

Project title:Theoretical description of the transition metal interactions with biomolecules; static and dynamic approaches based on quantum mechanics.
Research leader:Doc. RNDr. Ing. Jaroslav Burda, CSc.
Co-researcher: Prof. RNDr. Lubomír Skála, DrSc.; Mgr. Michal Zeizinger; Mgr. Milan Šimánek; Mgr. Josef Šeda; RNDr. Vojtěch Kapsa, CSc.; Mgr. Matěj Pavelka; Jiří Mrázek; Tomáš Zimmermann
Period of project:2002-2003
Overall grant:400 000 CZK

Project Results

Complete list of the published results obtained under the support of the grant GA UK No.181/2002:
• 1.Kopecký, V.; Mojzeš, P.; Burda, J. V.; Dostál, L.: Raman Spectroscopy Study of Acid–Base and Structural Pro-perties of 9-[2-(Phosphonomethoxy)ethyl]adenine in Aqueous Solutions. Biopolymers, 67(4-5), 285-288, (2002)
• 2. Bonačić-Koutecký, V; Burda, J.; Mitrić, R.; Ge, Maofa; Zampella, G.; Fantucci P.: Density functional study of structural and electronic properties of bimetallic silver–gold clusters: Comparison with pure gold and silver clusters. J.Chem.Phys. 117, 3120 (2002)
• 3. Mitric R., Burgel C., Burda J., Bonacic-Koutecky V., Fantucci P. : Structural properties and reactivity of bimetallic silver-gold clusters. European Phys. J. D, 24, 41 (2003)
• 4. Burda, J.V.; Šponer, J.;Hrabáková, J.; Zeizinger, M.; Leszczynski, J.: The Influence of N7 Guanine Modifications on the Strength of Watson-Crick Base Pairing and Guanine N1 Acidity: Comparison of Gas-Phase and Condensed-Phase Trends. J. Phys. Chem. B, 107(22), 5349-5356 (2003).
• 5. Burda, J.V.; Leszczynski J.: Deformations of the DNA helix: the influence of cisplatin as revealed by ab initio study of platinum(II) bridged DNA purine bases. Inorg. Chem. 42(22) 7162-7172(2003).
• 6. Burda, J.V.; Zeizinger, M.; Leszczynski, J.: Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: An ab initio study. J. Chem. Phys. 120, 1253-1262 (2004).
• 7. Zeizinger, M.; Burda, J.V.; Leszczynski, J.: The influence of sugar-phosphate backbone on the cisplatin bridged BpB’ models of the DNA purine bases. Quantum chemical calculations of the Pt(II) bonding characteristics. PCCP accepted.
• 8. Zimmermann T., Zeizinger M., Leszcynski J.,Burda J.V.: Estimation of the Pt-S Coordination in Cisplatin-Cysteine and Cisplatin-Methionine Interactions; an ab initio and DFT computational study. J. Comput. Chem. , in preparation
• 9. Burda J.V., Pavelka M., and Šimánek M.: Theoretical model of copper Cu(I)/Cu(II) hydration. DFT and ab initio quantum chemical study. Inorg. Chem.,  submitted
• 10. Burda J.V., Shukla M.K., Leszczynski J.: Computational DFT study of the conformers of hydrated Cu(I)- guanine complex. J. Phys. Chem. , in preparation
Conferences
lecture:  Quantum Systems in Physics and Chemistry, Casta-Papiernicka, Slovakia, 10-15.9.2002
poster: Quantum dynamical concepts: From diatomics to biomolecules Dresden, Germany, 15-20. 4. 2002
poster: Quantum BioInorganic Chemistry Örenäs castle, Sweden 27-29. 7. 2002
2 posters: 11th Conference on Current Trends in Computational Chemistry, Jackson USA, 1-2.11. 2002
3 posters: II Setkání českých a slovenských strukturních biologů, Nové Hrady, CZ, 13.-15.3.2003
2 posters: 12th Conference on Current Trends in Computational Chemistry, Jackson USA, 31.10.-1.11. 2003

Organizing international conference: I. Modeling Interactions in Biomolecules, Nové Hrady, CZ, 15-20.9. 2003
65 participants (46 from abroad) - we participated with 3 posters.
2 diploma thesis habilitated.