The aim of the conference is to bring together theoreticians and experimentalists working on the electron transport through biomolecules such as proteins, peptides or DNA, as well as through bio-inspired devices and systems like bacterial nanowires or biofilms. Our goal is to identify the challenges that theoreticians should resolve to quantitatively describe the electron transport in bio-systems.
One of the central topics of our conference is the study of the electron transfer in protein-based junctions. Until recently, most of the experimental and theoretical studies of the electron flow in proteins aimed at understanding biological electron transfer. However, in recent years, the electron transport through proteins incorporated in solid-state junctions has been studied experimentally [1,3], showing that it is surprisingly effective and that their conductance is comparable to that of much shorter alkane-dithiol chains [1-3]. Another key topic is the so-called DNA-based electronics. The great interest in the DNA molecule as a possible component of molecular electronic devices is due to its unique recognition and self-assembling properties. To this aim, the understanding of the electron transport in DNA molecules is a necessary prerequisite . Last but not least, we will discuss bacterial nanowires, which are electrically conductive appendages produced by a number of bacteria and whose purpose is to facilitate long-range extracellular electron transfer.
In all these fascinating topics, theory and simulations have played very little role so far and there are still many open questions concerning the transport mechanism in these systems. Most of the theoretical input has been restricted to simple phenomenological electron transport models, with essentially no microscopic input. The problem is that many of these systems are rather big to be described by truly ab initio transport or electronic structure methods. Moreover, many of them are rather floppy, thus fluctuations play a crucial role in the way electrons flow. This means that a proper description often requires some kind of combination of electronic structure methods and molecular dynamics simulations. In addition, the description of the electron transport in molecular junctions requires the study of the interaction between the molecules and the metallic electrodes, which effectively makes the systems even bigger.
Thus, the most important goal of the conference is to bring together worldwide experts from the fields of electronic structure calculations for biological systems, molecular dynamics simulations, semi-empirical approaches for bio-systems, and electron transport in molecular junctions to discuss how to develop the necessary theoretical tools. The leading experimentalists in the field will help theoreticians identify the key theory questions that need to be addressed. The dream is to advance transport theory to help experimentalists in designing a new generation of experiments and to elucidate the electron transport mechanisms in bio-inspired electrical circuits.
Please submit your abstract for either oral or poster presentation by the 25th of May.
The event will take place at Universidad Autónoma de Madrid. It is free of charge (up to 100 participants) thanks to support from CECAM and Psi-K. There are also three travel grants (of 300 € each, subject to tax) for master and PhD students whose research is related to scientific computation and which are generously offered by Catedra UAM-Fujitsu.
For further details, please contact Linda A. Zotti (linda.zotti(at)uam.es)
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