ESF Research Conferences

ESF Conference in Partnership with LFUI

Charge Transfer in Biosystems

17-22 July 2011

Final Programme

Invited speakers are marked in bold characters. Invited talks are 40-minute long.
Short oral presentations, selected among the submitted abstracts, are 20-minute long.

Sunday 17 July
18:00 onwardsRegistration at the ESF Desk
19.00
Welcome Drink
19.30
Dinner
Monday 18 July
9.20 - 9.40
Welcome Address
Session 1: Theory of charge transfer and relation to charge transport          
Session Chair: Yuri Berlin
09.40 - 10.20Spiros Skourtis, University of Cyprus, CY
Modeling electron transfer and transport from the  molecular to the cellular length scales
10.20 - 10.40

Emilie Cauët, University Libre de Bruxelles, BE
Hole-trapping property of the human telomere sequence

10.40 - 11.00
Coffee Break
11.00 - 11.20

Vladimir Egorov, Russian Academy of Science, RU
Novel theory of charge transfers in condensed matter and its correlation with experiment: Optical line shapes for polymethine dyes and their aggregates

11.20 - 12.00
Abraham Nitzan, Tel Aviv University, IL
Circular currents, current transfer and magnetic field effects in molecular wires
12.00 - 12.40
Discussion
13.00 - 15.00
Lunch Break and Informal Discussion
Session 2: Computational approaches to charge transfer (I)               
Session Chair: Rosa Di Felice
15.00 - 15.40
Nicola Marzari, Oxford University, UK
Charge transfer from first-principles: challenges and solutions
15.40 - 16.00
David Bowler, University College London, UK
Charge transfer in large systems with linear scaling constrained DFT
16.00 - 16.20
Thorsten Hansen, Lund University, SE
Non-equilibrium Green’s function theory of 2D electronic spectroscopy
16.20 - 16.40
Coffee Break
16.40 - 17.20
Alessandro Troisi, University of Warwick, UK
What can we learn about charge transfer in biosystems from organic electronics?
17.20 - 17.40
Michele Pavanello, Leiden University, NL
Charge transfer in biological systems studied by subsystem density functional theory
17.40 - 18.00
Michael Zwolak, Los Alamos National Laboratory, US
Rapid DNA sequencing via transverse electronic transport
18.00 - 18.20
Tomas Kubar, Karlsruhe Institute of Technology, DE
Non-adiabatic simulation of charge transfer in DNA
18.20 - 19.00
Gianaurelio Cuniberti, TU Dresden, DE
From molecular wires to organic semiconductors and back - some “don’t ask, don’t tell” of soft electronics
19.00 - 19.40
Discussion
20.00
Dinner
Tuesday 19 July
Session 3: Charge transfer/transport in proteins and complex biological systems (I)
Session Chair: Danny Porath
09.00 - 09.40
P. Leslie Dutton, University of Pennsylvania, US
Molecular engineering of photochemical charge separation
09.40 - 10.00
Nurit Ashkenasy, Ben Gurion University, IL
Charge transfer through, and from, artificial proteins in solid state configurations
10.00 - 10.20
Samita Basu, Saha Institute of Nuclear Physics, IN
Magnetic field effect on photoinduced electron transfer between calf thymus DNA and ternary copper complex
10.20 - 10.40
Group Photo
10.40 - 11.00
Coffee Break
11.00 - 11.40

Paolo Facci, CNR-NANO-S3 Modena, IT
ECSTM/STS investigation of single molecules bearing two redox levels

11.40 - 12.00
Eduardo Della Pia, Cardiff University, UK
Observations of conductance gating for a single-redox engineered protein junction
12.00 - 12.20
Randall Thomas Irvin, University of Alberta, CA
Spontaneous modulation of the electronic state of stainless steel via a novel synthetic bio-metallic interface
12.20 - 12.40
Liliana Radu, Ministry of Health Romania, RO
Fluorescence resonance energy transfer in the investigation of normal and tumoral chromatin structure
12.40 - 13.00
Discussion
13.00 - 15.00
Lunch Break and Informal Discussion
Session 4: DNA conductance and charge transport in DNA molecular junctions
Session Chair: Abraham Nitzan
15.00 - 15.40
Danny Porath, Hebrew University of Jerusalem, IL
Charge transport and spectroscopy in DNA molecules
15.40 - 16.00
Daria Brisker-Klaiman, Technion-Israel Institute of Technology, IL
Coherent elastic transport contribution to currents through ordered DNA molecular junctions
16.00 - 16.20
Coffee Break
16.20 - 16.40
Margarita Dimakogianni, University of Athens, GR
On the conductivity behaviour of the DNA double helix
16.40 - 17.00
Orsolya Ujsághy, Budapest University of Economics and Technology,  HU
Conductance of DNA molecules: Effects of decoherence and bonding
17.00 - 17.20

Erika Penzo, Columbia University, US
Directed biomolecular assembly of integrated single molecule devices: toward reliable transport measurements

17.20 - 18.30
Flash Presentations of Posters - poster presenters will introduce themselves to the audience and illustrate in one slide the contents and message of their poster.
18.30 - 20.00
Poster Session - posters can remain on the boards for the duration of the conference
20.00
Dinner
21.30 - 23.00
Roundtable Discussions
Wednesday 20 July
Session 5: Charge transfer/transport in proteins and complex biological systems (II)
Session Chair: Paolo Facci
09.00 - 09.40

Krzysztof Bobrowski, Institute of Nuclear Chemistry & Technology, PL
Radiation-induced electron transfer in enkephalins

09.40 - 10.00
Carlo Augusto Bortolotti, University of Modena, IT
Transient open of solvent-accessible cavities in Yeast cytochrome c as a tool for fine-tuning of its redox potential
10.00 - 10.20
Lior Sepunaru, Weizmann Institute Rehovot, IL
Temperature dependent electron transport in proteins
10.20 - 10.40
Moh El-Naggar, USC Los Angeles, US
Electron Transfer across the Biotic-Abiotic Interface in Microbial Fuel Cells
10.40 - 11.00
Coffee Break
11.00 - 11.40
Bernd Giese, University of Fribourg, CH
Electron hopping through peptides: The role of side chains and the backbone

11.40 - 12.00

Stefano Corni, CNR-NANO-S3 Modena, IT
Electron transfer proteins on gold surfaces investigated by molecular dynamics simulations

12.00 - 12.20

Gilbert Nöll, University of Siegen, DE
Electrochemical switching of the flavoprotein dodecin on DNA-monolayers

12.20 - 12.40
Brotati Chakraborty, Saha Institute of Nuclear Physics, IN
Magnetic field effect corroborated with docking study to explore photoinduced electron transfer in drug-protein interaction
12.40 - 13.00

Discussion

13.00 - 17.30
Excursion with lunch box
(lunch will be served as normal for those who will not participate in the excursion)
Session 6: Charge migration and excitations in DNA (I)
Chair: Dimitra Markovitsi
17.40 - 18.20
Gary Schuster, Georgia Institute of Technology, US
Radical cation hopping and reaction in DNA
18.20 - 18.40
Irena Kratochvílová, Academy of Sciences of the Czech Republic, CZ
Charge transport in DNA oligonucleotides with various base-pairing patterns
18.40 - 19.00
John M. Kelly, Trinity College Dublin, IE
Dipyridophenazine metal complexes which undergo photo-induced electron transfer with DNA
19.00 - 19.40
Torsten Fiebig, Northwestern University, US
Electronic Transfer Processes in Biological and Biomimetic Donor-Acceptor Systems
19.40 - 20.00
Discussion
20.00
Drinks Reception and Conference Dinner
Thursday 21 July
Session 7: Computational approaches to charge transfer (II)
Session Chair: Marcus Elstner
09.00 - 09.40

Agostino Migliore, Tel Aviv University, IL
Effective electronic coupling calculation using non-orthogonal diabatic states: application to charge transfer in π-stacks relevant to biochemistry and nano-electronic

09.40 - 10.00
Andrea Ferretti, CNR-NANO-S3 Modena, IT
Hybrid functional and GW corrections to quantum transport calculations
10.00 - 10.40
Ferdinand Grozema, Delft University, NL
Charges and excited states in DNA hairpins: a theoretical study
10.40 - 11.00
Coffee Break
11.00 - 11.40
Jochen Blumberger, University of Cambridge, UK
Electron transfer in cytochromes, oxidase and bacterial `wire'-proteins: Insights from molecular computations
11.40 - 12.00

George Kalosakas, University of Patras, GR
Electronic parameters for charge transfer along DNA

12.00 - 12.40
Discussion
13.00 - 15.00
Lunch Break and Informal Discussion
Session 8: Charge migration and excitations in DNA (II)
Session Chair: Gary Schuster
15.00 - 15.40

Thomas Carell, Ludwig-Maximilians University, DE
Metal-base pairs and metal containing DNA

15.40 - 16.20
Dimitra Markovitsi, CEA Saclay, FR
Electronic excited states and reactivity of DNA
16.20 - 16.40

Coffee Break

16.40 - 17.00
Frank Garwe, IPHT Jena, DE
Long-range energy transfer in DNA after fs laser pulse excitation of silver nanoparticle neighboured to DNA
17.00 - 17.20

Rudy Schlaf, University of South Florida, US
Electronic structure of self-assembled peptide nucleic acid thin films

17.20 - 18.00
Jason Slinker, University of Texas at Dallas, US
Fundamentals of DNA-mediated electrochemistry
18.00 - 18.20
Marcos Brown Goncalves, University of Sao Paulo, BR
Theoretical study of metal DNA structures
18.20 - 19.00

Hans-Achim Wagenknecht, University of Regensburg, DE
Photoinduced electron transfer in synthetically modified DNA

19.00 - 19.40
Discussion and Summary
20.00
Dinner
21.30 - 22.30
Forward Look Plenary Discussion
Coordinated by Bernd Giese
Friday 22 July

Breakfast and Departure