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2015

The Institut Laue-Langevin (ILL) is the world's leading facility in neutron science and technology. It operates the most intense neutron source on earth in Grenoble in the south-east of France.

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Colloquia, seminars & talks

Climate change: projections and uncertainties

Friday, 27 November 2015

Dr. Gerhard Krinner
Laboratoire de géologie et Glaciologie de l'Environnement (LGGE - CNRS & UJF Grenoble)
Co-Chair, Climate & Cryosphère (CliC/WCRP)
Gerhard.Krinner(at)ujf-grenoble.fr

  

The IPCC (Intergovernmental Panel on Climate Change) is a scientific body under the auspices of the United Nations. It reviews and assesses the most recent scientific, technical and socio-economic information produced worldwide relevant to the understanding of climate change. The IPCC consists of three Working Groups. Working Group I deals with "The Physical Science Basis of Climate Change", Working Group II with "Climate Change Impacts, Adaptation and Vulnerability" and Working Group III with "Mitigation of Climate Change". In this talk, I will present the main findings of the most recent assessment report of Working Group I published in 2013, which re-confirmed previous assessments concerning the unequivocal warming of the climate system. I will in particular discuss the sources of remaining uncertainties concerning the recent and probable future evolution of the climate system.

presentation (pdf)

Neutron Scattering in Drug Discovery

Tuesday, 2 June 2015

Jeremy C. Smith
Governor’s Chair, University of Tennessee and Director,
Center for Molecular Biophysics, Oak Ridge National Laboratory
smithjc(at)ornl.gov 

Many people are aware that neutron crystallography can help in the structure-based design of inhibitors using static protein targets. However, recently it has been shown that computational drug design protocols benefit considerably from a dynamic, rather than just a static, description of the protein to be modulated. We describe how small-angle and dynamic neutron scattering, when combined with computer simulation, provide useful information on the motions involved [1-7]. The use of a dynamic description in supercomputer-based virtual high-throughput screening is then outlined, with reference to recent results in our lab in discovering lead compounds for antibiotic resistance, thrombosis and hyperphosphatemia [8].

1. Hong et al PRL, 107, 148102 (2011); 108, 238102 (2012); 110, 028104 (2013); PRL 112, 158102 (2014).
2. Noe et al PNAS, 108, 4822 (2011).
3. Godec et al PRL, 107, 267801 (2011); PRL 111, 127801 (2013).
4. Lindner et al JCP 139, 175101 (2013).
5. Zheng et al JCP 139, 175102 (2013).
6. Hong et al Biophys. J 107 393 (2014).
7. Moritsugu et al JPCB, 118, 8559 (2014)
8. Ellingson et al J. Comp Chem 34 2212 (2013); Mol. Simul. 40, 848 (2014); JPCB 119 1026 (2015).

Are "virtual ices" really virtual? Formation and properties of Ice XVI - the lowest density crystalline form of ice

Friday, 13 March 2015
Dr. Andrzej FALENTY
University of Göttingen
afalent(at)uni-goettingen.de

Ice XVI belongs to a group of hydrogen bonded, open framework structures predicted to be stable low-temperature configurations of water at negative pressures [1]. These “virtual ices” are topologically equivalent to the empty clathrate structures; a reference frames for the statistical thermodynamic theory of gas hydrates on which our understanding of stability limits, composition of clathrates is based with their vast implications to chemical- and geo- engineering problems. As these water-host frameworks are stabilized by guest molecules at normal p-T conditions the empty hydrates were considered experimentally difficult to access and could only be approximately calculated using thermodynamic reasoning. Recently we have managed to overcome this limitation and prepared one of these phases in a region of thermodynamic metastability by pumping on small particles of sII Ne-clathrate at temperatures of ~ 140 K [2]. The leaching process has been observed in-situ by neutron diffraction between 100 and 145K providing activation energies and diffusion constants of Ne moving in the clathrate framework. The obtained empty water frame, ice XVI is so far the least dense of all known crystalline phases and is topological identical to SiO2-, Si- and Ge-clathrates (Si136, Ge136) and a hypothetical carbon clathrate (C136). The open water framework shows a marked negative thermal expansion at low temperature. Ice XVI, similar to ice Ih; this can be attributed to the increased low-energy framework-bending modes for the empty structure. We have also observed a considerable lattice expansion upon gas removal quantifying the importance of attractive interactions of water and small gas molecules in clathrate hydrates and beyond. The structure is stable up to temperatures of ~145 K at which it transforms into ice Ich [3].

[1] Conde M.M, Vega C., Tribello G.A., Slater B. The phase diagram of water at negative pressures: Virtual ices, J.Chem.Phys. 2009; 131: 034510.
[2] Falenty A., Hansen T.C. and Kuhs W.F., Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate, Nature 2014; 516, 231-233, doi:10.1038/nature14014
[3] Kuhs W.F., Sippel C., Falenty, A., Hansen T.C. Extent and relevance of stacking disorder in ”ice Ic”. PNAS 2012; 109(52): 21259-21264
Powerpoint presentation

Questions in protein crystallography that neutron and SR facilities allow us to answer

Friday, 6 February 2015
Prof. John Helliwell
University of Manchester
john.helliwell(at)manchester.ac.uk 

Modern protein structural science using crystallography has advanced greatly in these last decades. Significant questions that have been addressed successfully include:- How do we solve a protein crystal structure promptly ie in hours or days rather than months or years? Can we measure diffraction data with a small, eg microns sized, crystal sample? How do we ensure that our protein structure, including its bound waters, is accurately complete with hydrogens and also precise? How do we directly see biological molecules in action, and how fast do we need to measure, so as to study enzymes in their catalysis or globins in their binding and debinding of oxygen or carbon monoxide? Can we measure diffraction data on structures of a size that are reaching towards whole biological cells? Why is data accompanying publication so important? Can we extend our approach to the raw diffraction data? Can industry and society benefit from the research that we do? Is Open Access publication of literature and data equally good for both authors and readers? What is the ideal education training at school and university for those joining our research endeavour? The speaker will try and share the excitement of this interdisciplinary research field and invite the audience to join in also tackling the wider issues and questions posed.

Powerpoint presentation

Discoveries that changed the world: 1932-1942 James Chadwick & Lise Meitner

Friday, 16 January 2015
G. H. Lander
Long-Term Visitor at ILL
lander(at)ill.eu

From the discovery of the neutron (1932) to the first demonstration of controlled fission (1942) was just ten years; a period that took physics from an occupation of a small number of eccentric gentlemen and (even fewer) ladies to something of concern to, and funding decisions of, Governments all over the world. The shadows of those tumultuous years are still with us, for better or worse.
This talk will recount those ten years through the lives of James Chadwick (1891-1974) and Lise Meitner (1878-1968), contemporaries who played pivotal roles in the events, eventhough, partly because of their retiring personalities, they are often over-shadowed by "larger" figures.

Powerpoint presentation