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30th Meeting of the European Crystallographic Association 28 August - 1 September 2016 Congress Center Basel, Switzerland Book of abstracts 30th Meeting of the European Crystallographic Association Book of abstracts 30th European Crystallographic Meeting, 28th August - 1st September 2016, Congress Center Basel, Switzerland PL-2 Self-Organization-driven Supramolecular Chemistry and Adaptive Plenary lectures Chemistry Jean-Marie Lehn1 1. ISIS, Université de Strasbourg, France email: [email protected] Supramolecular chemistry is actively exploring systems PL-1 Crystallography & Ribosomes, undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional Antibiotics Resistance, Parasites, the supramolecular architectures by self-assembly from their Microbiome, Environmental issues, Origin components, on the basis of the molecular information of Life and More stored in the covalent framework of the components. Supramolecular chemistry is intrinsically a dynamic Ada Yonath1 chemistry in view of the lability of the interactions connecting the molecular components of a 1. Weizmann Institute, Israel supramolecular entity and the resulting ability of supramolecular species to exchange their components. email: [email protected] The same holds for molecular chemistry when the The current global escalation in resistance to antibiotics molecular entity contains covalent bonds that may form is a serious threat. Thus, it seems that the world is headed and break reversibility, so as to allow a continuous for a post-antibiotic era, in which common infections and change in constitution by reorganization and exchange of minor injuries that have been treatable for decades could building blocks. These features define a Constitutional become fatal again. Ribosomes, the universal cellular Dynamic Chemistry (CDC) covering both the molecular machines that translate the genetic code into proteins, are and supramolecular levels. paralyzed by many clinically useful antibiotics. Structures CDC takes advantage of dynamic diversity to allow of ribosomes from genuine multi resistant pathogens, variation and selection and operates on dynamic alongside those from eukaryotic parasites illuminated the constitutional diversity in response to either internal or antibiotics modes of action and highlighted issues external factors to achieve adaptation. associated with species specificity in susceptibility to In particular, component selection on both the dynamic antibiotics.These structures also showed that the molecular and the supramolecular levels may be driven ribosome’s catalytic site is located at its core within a by the formation of an organized phase: - in 2D on a universally conserved semi-symmetrical region. The high surface, - in soft matter (gel, liquid crystal), - as well as in conservation of this region implies its existence 3D in a solid/crystal. Systems will be described and irrespective of environmental conditions and indicates discussed that undergo such processes of that it might represent a prebiotic RNA entity with self-organization-driven constitutional adaptation. They catalytic capabilities. Hence, it could be the kernel around point to the emergence of an adaptive chemistry. which life originated and evolved. References Keywords:Ribosomes, biochemistry, biology Lehn, J.-M., Supramolecular Chemistry: Concepts and Perspectives, VCH Weinheim, 1995. Lehn, J.-M., From supramolecular chemistry towards constitutional dynamic chemistry and adaptive chemistry, Chem. Soc. Rev., 2007, 36, 151. Lehn, J.-M., Chapter 1, in Constitutional Dynamic Chemistry, ed. M. Barboiu, Topics Curr. Chem, 2012, 322, 1-32. Lehn, J.-M., Perspectives in Chemistry – Steps towards Complex Matter, Angew. Chem. Int. Ed., 2013, 52, 2836-2850. Lehn, J.-M., Perspectives in Chemistry – Aspects of Adaptive Chemistry and Materials, Angew. Chem. Int. Ed., 2015, 54, 3276-3289. Keywords: Supramolecular Chemistry, Adaptive Chemistry Acta Cryst. (2016). A72, s1 s1 30th European Crystallographic Meeting, 28th August - 1st September 2016, Congress Center Basel, Switzerland KN-2 Exploring crystalline molecular materials at high pressure Keynote lectures Francesca P.A. Fabbiani1 1. Georg-August-Universität Göttingen, GZG, Department of Crystallography email: [email protected] Over the course of the past two decades, the number of high-pressure crystallographic studies on molecular KN-1 Colloids in the spotlight - watching materials reported in the literature has been increasing at crystal-crystal transitions in real time and an exponential rate. One of the reasons behind this surge is certainly the increasing ease with which these studies real space can be performed in the home laboratory and at Peter Schurtenberger1 large-scale facilities. Besides technology advances, the scientific community has realised that pressure is a 1. Lund University, Sweden powerful thermodynamic variable that allows modifying the structure, bonding and reactivity of all matter, including molecular compounds. High-pressure structural email: [email protected] studies on such materials have managed to catch the Colloids have frequently been used as attractive model attention and imagination of crystallographers and systems to study processes such as nucleation and crystal material scientists world-wide, opening up innumerable growth, melting, or crystal-crystal transitions. The nature opportunities across several natural sciences disciplines. of solid-solid phase transformations has indeed been a This is demonstrated by the observation that long-standing question in areas such as metallurgy and high-pressure crystallography is currently an integral part condensed matter physics. They are not only interesting of several multidisciplinary research programs that aim at from a fundamental science viewpoint, but have many exploring and understanding the structure and property of applications in materials. However, despite their molecular materials. importance and the numerous investigations existing, we After a brief overview of recent and current trends in still lack a deep understanding of the micro-structural the field, I shall focus on a number of case studies, changes and the underlying kinetic mechanisms. Here I primarily involving molecular organic compounds. The will show that we can use thermoresponsive colloids as aim here is to demonstrate the rich structural landscape an ideal model system to study such phase transitions that can be obtained when high-pressure crystallography using confocal laser scanning microscopy, and achieve and crystal growth techniques are combined with exquisite control over the relevant thermodynamic ambient-pressure studies. The examples will cover a variables. In particular the application of an external range of topics, including a) “classical” high-pressure electric field allows us to carefully tune the resulting structural studies, e.g. studies of intermolecular interparticle interactions such that we can cycle through interactions and of phase transitions but also of more the complex phase diagram of these systems. This allows exotic phenomena such as pressure-induced hydration, us to probe crucial features of phase transitions: kinetics and b) practical applications of high-pressure techniques of phase change in both forward and reverse directions, in the pharmaceutical industry. reversibility and irreversibility, and the stability of arrested states. We see path-dependent crystal-to-crystal Keywords: high pressure, polymorphism, molecular compounds, phase transition kinetics with both diffusive and pharmaceuticals, crystallisation martensitic transformations controllable via an external electric field, and we observe kinetic arrest, with the time to transit to the equilibrium phase controllable via temperature. We believe that these two path dependent transitions provide a first direct evidence of colloidal analogues of diffusive and martensitic transformation respectively in a single 3-dimensional system. Keywords: colloid crystals, crystal-crystal transition, diffusive transformation, martensitic transformation s2 Acta Cryst. (2016). A72, s2 30th European Crystallographic Meeting, 28th August - 1st September 2016, Congress Center Basel, Switzerland KN-3 Molecular Recognition in Chemical KN-4 Emphasizing the difference between and Biological Systems: A experimental and theoretical electron Multi-Dimensional Approach density in the solid state: new opportunities François Diederich1 from anharmonic thermal motion to excited states 1. ETH Zurich Birger Dittrich1 email: [email protected] 1. Heinrich-Heine Universität Düsseldorf, Anorganische Chemie We pursue a multi-dimensional approach towards und Strukturchemie, Universitätsstraße 1, Gebäude 26.42.01.21, deciphering and quantifying weak intermolecular 40225 Düsseldorf interactions in chemical and biological systems. Experimental study in this research involves the email: [email protected] investigation of protein-ligand interactions, synthetic host-guest complexation, and dynamic processes in Single-crystal X-ray Bragg diffraction to high scattering designed unimolecular model systems, such as molecular angle on suitable, high-quality samples contains detailed torsional balances. It is complemented by computational information on the electron-density distribution (EDD). analysis and exhaustive data base mining in the Likewise, knowledge of the EDD can be obtained by Cambridge Crystallographic Database (CSD) and the theoretical methods. Protein Data Bank (PDB).