11/19/2012
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications >>
Carbon nanostructures, biomacromolecules and simulations
Adsorption of Small Organic Molecules on Graphene
One of the most prestigious journal of American Chemical Society accepted the paper of the authors from RCPTM: Lazar, Petr; Karlicky, Frantisek; Jurecka, Petr; Kocman, Mikulas; Otyepkova, Eva; Safarova, Klara; Otyepka, Michal. The paper is entitled “Adsorption of Small Organic Molecules on Graphene“.
J. Am. Chem. Soc., JA, , Publication Date (Web): April 9, 2013
DOI: 10.1021/ja403162r
New paper in ACS Nano
The authors of RCPTM Petr Lazar, Klara Safarova, Pavel Hobza, Radek Zboril and Michal Otyepka have just published paper in ACS Nano in the collaboration with Interdisciplinary Nanoscience Center, Aarhus University. Petr Lazar, Shuai Zhang, Klara Safarova, Qiang Li, Jens Peter Froning, Jaroslav Granatier, Pavel Hobza, Radek Zboril, Flemming Besenbacher, Mingdong Dong, and Michal Otyepka: 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), pp 1646–1651. DOI: 10.1021/nn305608a
Controlling Structure and Function of Biomolecules at the Molecular Scale: Theory Meets Experiments
RCPTM is a partner in the Centre of Excellence project “Controlling Structure and Function of Biomolecules at the Molecular Scale: Theory Meets Experiments”. This project is coordinated by Institute of Organic Chemistry and Biochemistry of the AS CR (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
RCPTM proudly announces the new project called “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
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.
Results highlights:
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.
Link
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.
Link
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
Link
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.
Link
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.
Link
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.
Link
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.
Link
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.
Link
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.
Link
Bourlinos, A.B.; Stassinopoulos, A.; Anglos, D.; Zboril, R.; Karakassides, M.; Giannelis, E.P., Surface functionalized carbogenic quantum dots, Small 2008, 4, 455-458.
Link
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.
Link
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.
Link
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
Link
Superhydrophobic properties of textile due to impregnation by carbon nanotubes
Scanning Probe Microscope
Scanning Electron Microscope
Model of membrane bound Cytochrome P450 2C9. The arrows show binding of ibuprofen and release of 3-hydroxyibuprofen
An obligue (RNA-RNA) interaction identified in reverse kink-turn
Visiting scientists – Team leaders:
Athanasios B. Bourlinos, Ph.D. (Home institution: Institute of Materials Science (IMS) of the National Center for Scientific Research “Demokritos”, Greece) Institute of Materials Science (IMS) of the National Center for Scientific Research “Demokritos” is the major National Research Center in Greece. IMS is the succession of the Direction of Physics, one of the historical departments of Demokritos, which was established in year 1961. The combination of high quality scientific personnel and very good infrastructure has contributed to the achievement of excellent scientific work and substantial external funding of the order of 1 MEuro/year. In year 2000 IMS was awarded funds for the establishment of the Center of Excellence for Nanostructured Materials in Greece.
Assoc. Prof. Michael A. Karakassides (Home institution: University of Ioannina, Department of Materials Science & Engineering, Greece) Biomaterials, Hybrids and Mesoporous Materials Group group (group is led by Assoc. Prof. Michael A. Karakassides) was established in 2001 and currently gathers more than 15 researchers, including post-graduate students. It aims at a variety of topics in inorganic porous and hybrids solids, ceramics and glasses and nanomaterials, either in pure or in composite form. Advance applications, such as, biomaterials, carbon nanotubes, graphene, nanocomposites, and traditional ones, such as clay materials, vitrification and ceramization processing of industrially produced ceramics, water cleaning processing with the aid of hybrid nano-ceramic etc., are both included in the activities of BHMM group. High-importance objectives of the group, are the design and the development of new functional materials, including synthesis and processing optimization and characterization up to commercialization level.
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.