Carbon nanostructures, biomacromolecules and simulations
J. Am. Chem. Soc., JA, , Publication Date (Web): April 9, 2013
- Link. Other partners of the project are Charles University in Prague, Faculty of Sciences and J.Heyrovský Institute of Physical Chemistry of the AS CR.
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine.Tomas Zeleny, author from RCPTM – Carbon nanostructures, biomacromolecules and simulations, just published a paper in JACS. http://pubs.acs.org/doi/pdf/10.1021/ja3028845
- Environmental Friendly Nanotechnologies and Biotechnologies in Water and Soil Treatment” with total costs 14 mil EUR in 8 years. Project intention is to establish the NANOBIOWAT Center connecting potentials of 3 academic and 6 industrial subjects in order to develop and implement ecologically friendly nanotechnologies and biotechnologies for water and soil treatment.
Scientific News In Carbon Nanostructures and Biomacromolecules
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications >>
Introducing MOLE 2.0 >>
Head of the Division:
Prof. Michal Otyepka, Ph.D.
Scientific focus of the division:
- Synthesis of functionalized carbon-based materials (graphene, nanodiamonds, nanotubes, amorphous carbon, carbogenic quantum dots etc.) and their applications in biosensing, electrochemistry, water purification etc.
- Theoretical design and synthesis of novel carbon-based materials including graphene derivatives
- Development of hybrid carbogenic structures with embedded nanoparticles (Fe, Fe3O4,Si)
- Combined experimental and theoretical description of interaction of carbon nanostructures with biomacromolecules and their functional components
- Structure and dynamics of biomacromolecules and their functional components, interaction of biomacromolecules with membrane bilayer, enzyme and RNA catalysis, development of new theoretical tools for description of biomacromolecules, nanomaterials and their mutual interactions
- Molecular dynamics simulations of biomacromolecules, force field development and testing (namely for RNA), quantum chemical and hybrid QM/MM calculations, simulation of lipid bilayer penetration, interaction of metals with graphene.
Lazar, P; Karlicky, F; Jurecka, P; Kocman, M; Otyepkova, E; Safarova, K; Otyepka, M; “Adsorption of Small Organic Molecules on Graphene”, J. Am. Chem. Soc., 2013. 135 (16), 6372-6377.
Lazar, P; Zhang, S; Safarova, K; Li, Q; Froning, JP; Granatier, J; Hobza, P; Zboril, R; Besenbacher, F; Dong, MD; Otyepka, M: “Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions”, ACS Nano, 2013. 7 (2), 1646-1651.
Vasilios Georgakilas, Michal Otyepka, Athanasios B. Bourlinos, Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza, Radek Zboril, and Kwang S. Kim: Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications Chemical Reviews, 2012. 112 (11), 6156-6214
Granatier J, Lazar P, Otyepka* M, Hobza* P: The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) to Plane-Wave DFT Calculations. J. Chem. Theor. Comput., 2011. 7(11), 3743-3755.
Ditzler, M.; Otyepka, M.; Sponer, J.; Walter, N. Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In. Acc. Chem. Res., 2010, 1, 40-47.
Georgakilas V, Bourlinos AB, Zboril R, Steriotis TA, Dallas P, Stubos AK, Trapalis Ch. Organic functionalization of graphenes. Chem. Commun., 2010. 46(10), 1766-1768.
Riley, K. E.; Pitoňák, M.; Jurečka, P.; Hobza, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories, Chem. Rev. 2010, 110, 5023–5063.
Zbořil, R.; Karlický, F.; Bourlinos, A. B.; Steriotis, T. A.; Stubos, A. K.; Georgakilas, V.; Šafářová, K.; Jančík, D.; Trapalis, C.; Otyepka, M. Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and Its Chemical Conversion to Graphene, Small 2010, 6, 2885-2891.
Bourlinos, A. B.; Georgakilas, V.; Zboril, R.; Steriotis, T. A.; Stubos, A. K. Liquid-Phase Exfoliation of Graphite Towards Solubilized Graphenes, Small 2009, 5, 1841-1845.
Bourlinos, A.B.; Stassinopoulos, A.; Anglos, D.; Zboril, R.; Karakassides, M.; Giannelis, E.P., Surface functionalized carbogenic quantum dots, Small 2008, 4, 455-458.
Banas, P.; Hollas, D.; Zgarbova, M.; Jurecka, P.; Orozco, M.; Cheatham III, T. E.; Sponer, J.; Otyepka, M., Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins, J. Chem. Theory and Comput. 2010, 6, 3836-3849.
Banas, P.; Walter, N.G.; Šponer, J.; Otyepka, M., Protonation States of the Key Active Site Residues and Structural Dynamics of the glmS Riboswitch As Revealed by Molecular Dynamics, J. Phys. Chem. B 2010, 114, 8701-8712.
Zgarbova, M.; Otyepka, M.; Sponer, J.; Mladek, A.; Banas, P.; Cheatham, T.E.; Jurecka, P.: Refinement of the Cornell et al. Nucleic Acids Force Field based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles. J. Chem. Theory Comput., 2011
Visiting scientists – Team leaders:
Members of the division:
|Name||Title||Phone number||Research Group|
Petr Lazar , Frantisek Karlicky , Petr Jurecka , Mikulas Kocman , Eva Otyepkova , Klara Safarova , and Michal Otyepka, J. Am. Chem. Soc.