BCA Spring Meeting 2005 Loughborough University Tuesday 12 April to Thursday 14 April 2005

BEING UPDATED 7/3/2005

The conference is opened with the plenary session and there are four speakers covering the theme "In situ and Non-ambient Crystallography".

Detailed Programme

11:00 Phil Coppens (SUNY Buffalo, USA) - X,Y,Z and Time: Introducing the Time Dimension in Crystallographic Research

11:45 John Rafferty (Sheffield) - Structural Studies of DNA Holliday Junction Resolvases

12:30 Lunch & Exhibition

13:30 Herbert Pöllmann (Halle, Germany) - XRD, XRF, and In-Situ Investigations on Anhydrous and Hydrous Cementitious Materials - Some Examples

14:15 Malcolm McMahon (Edinburgh) - Pressure Induced Complexity in the Elements

15:00 Close

This parallel session continues the main theme of BCA 2005.

Detailed Programme

General

08.30 Matt Rosseinsky (Liverpool) - In-Situ Diffraction in Inorganic Materials Discovery and Processing

09.00 Joe Hriljac (Birmingham) High-Pressure Studies of Zeolites

09.30 Roger Davey (UMIST) - Using X-rays for the In-Situ Study of Crystallisation Processes

10:00 Coffee & Exhibition

Processing in Industry

10.30 Gordon Tiddy (Manchester) - Surfactant Formulation

11.05 Geoff Moggridge (Cambridge) - Processing Block Co-Polymers for Nano-Pores

11.40 Simon Jacques (BBK/UCL) - In-Situ Crystallisation Studies of Pharmaceutical Materials

12.00 Lunch & Exhibition

General

13.30 Pam Thomas (Warwick) - Synchrotron X-ray Studies of Ferroelectrics under Applied Electric Fields

14.00 Mark Smith (Warwick) - The Use of In-Situ Diffraction to Probe the Processing of Amorphous Silicate-Based Materials from Gelation to Reaction with Biofluids

14.30 Rudolf Winter (Aberystwyth) - In-Situ Small Angle X-ray Scattering Study of Interface Morphology in Sintered Nano-Ceramics

14.45 Amber Thompson (Durham) - In-Situ Diffraction Studies of Spin-Crossover Coordination Polymers

15.00 Tea & Exhibition

Central Facilities

15.30 Andy Dent (DIAMOND) - In-Situ Monitoring of Oxide-Supported Metal Catalysts by Energy-Dispersive EXAFS, Infra-Red, and Mass Spectroscopy

16.00 Simon Redfern (Cambridge) - How P Modifies High-T Disorder in Oxides: Observations with Neutrons

16.30 Close

Detailed Programme

08.30 Jacqui Cole (Cambridge) - Single-Crystal X-ray Diffraction Studies of Photo-Induced Molecular Species

09.15 Judith Howard (Durham) - Spin Cross-Over Complexes: Structures and Photomagnetism of High Spin, Low Spin, and Metastable States and the LIESST Effect

10:00 Coffee & Exhibition

10.30 Eric Collet (Rennes, France) - The Key Role of X-ray Diffraction for the Investigation of Photo-Induced Phase Transitions

11.05 Beatrice Vallone (Rome, Italy) - Protein Structural Dynamics Observed by Time-Resolved Crystallography

11.40 John Helliwell (Manchester) - The 15K Neutron Structure of Saccharide-Free Concanavalin A

12.00 Lunch & Exhibition

Detailed Programme

08.30 Steve Baldwin (Leeds) - Membrane Protein Expression in the Genomic Era

09.00 Piet Gros (Utrecht, The Netherlands) - Two Outer-Membrane Proteins: Translocation Through a Narrow Beta Barrel Pore and a Tilted Beta Barrel

09.30 Bob Stroud (UCSF, USA) - A Two Billion Year Old Tale of Membrane Transport: �Gas� Channels and Water Channels

10:00 Coffee & Exhibition

This parallel session consists of two sessions of lectures followed by a CRYSTALS workshop. The workshop will involve brief presentations on several problems relating to refinement, after which participants will be able to use CRYSTALS to try various approaches to solving them. Most of the tools available in CRYSTALS are also available in other programs � the advantage of using CRYSTALS for a workshop is that the tools can be used interactively, with the results displayed graphically.

Detailed Programme

10.30 Richard Cooper (Oxford) - Advanced Techniques in Structure Refinement

11.00 Thomas Schneider (Milan) - Refinement of Proteins as Large Small Molecules using SHELXL

11.30 Garib Murshudov (York) - REFMAC: Recent Developments towards Automatic Refinement

12.00 Lunch & Exhibition

13.00 Charlie Bond (Dundee) - What's that Blob? Identifying Metal Ions in Protein Crystal Structures

13.30 Bill David (ISIS) - Beyond Least Squares

14.00 Alan Coelho (ISIS) - TOPAS-Academic, Programming Ideas

14.30 Tea & Exhibition

15.00 Workshop with Richard Cooper, Anna Collins, Stefan Pantos (Oxford)

16:30 Close

Detailed Programme

13.00 Michael Preuss (Manchester) - ResidualStresses in Friction-Welded Aeroengine Components

13.30 Tony Fry (National Physical Laboratory) - Residual Stress Measurements at NPL: Increasing Confidence and Developing Best Practice

14.00 Martijn Fransen (PANalytical) - Title TBA

14.30 Tea & Exhibition

15.00 Peter Laggner (Graz, Austria) - Bridging the Nano-Gap: Simultaneous SAXS and XPD on Nanomaterials

15.40 Ian Cope (Imperial College) - Using XRD to Support the Study of an Iron Oxide Deposit

16.00 Close

This parallel session on the popular subject of phase transitions commences with a tutorial workshop session, which is then followed by the two lecture sessions. In the tutorial session a number of topics on structural phase transitions will be introduced, including critical exponents (both in theory and in practice), the Landau theory and its applications, and the role of soft modes at phase transitions. This will be done by reviewing the example of strontium titanate, undoubtedly the most studied and still highly controversial phase transition today. Some class-room demonstrations of critical phenomena and soft modes will be shown. For the purposes of this session little or no basic knowledge of the topic is assumed and therefore this session should be understandable to physical and non-physical crystallographers alike.

Detailed Programme

08.30 Mike Glazer (Oxford) - Critical Aspects of Structural Phase Transitions (tutorial session)

10.00 Coffee & Exhibition

10.30 Jens Kreisel (Grenoble) - Pressure-Induced Phase Transitions in Piezoelectric Lead-Based Perovskites

11.00 Julien Haines (Montpellier) - Stability of the Crystal Structures of Alpha Quartz Homeotypes at High Temperature and at High Pressure

11.30 Michael Carpenter (Cambridge) - The Role of Protons in Ferroelectric, Ferroelastic, and Coelastic Phase Transitions in Lawsonite, CaAl₂Si₂O₇(OH)₂.H₂O

12.00 Lunch

13.00 Laurent Chapon (ISIS) - Magnetic Phase Transitions

13.30 Ivana Evans (Durham) - Structural Origin of the Oxide Ion Migration Pathway in La₂Mo₂O₉

14.00 Michael Morris (Cork, Ireland) - In-Situ Studies of Order�Disorder Phenomena in the Synthesis of Mesoporous Silica

14.30 Tea

Detailed Programme

08.30 Michael Sundstrom (SGC) - Directed Structural Genomics: a Protein Family Approach

09.00 Keith Wilson (York) - Trying to Speed up the 3D Structure Pipeline: SPINE

09.30 Stephen Burley (Structural GenomiX, USA) - Structure-Guided Fragment-Based Drug Discovery

10:00 Coffee & Exhibition

10.30 Samar Hasnain (SRS Daresbury) - Combined X-ray Approach for Studying Metalloproteins Function/Misfunction: a Powerful Approach to Metallogenomics

11.00 Bill Duax (Buffalo, USA) - Multiple open reading frames, codon bias and amino acid use and the evolution of the genetic code

11.30 Tom Oldfield (EBI) - The MSD Relational Database

12.00 Lunch

Detailed Programme

08.30 Jonathan Burley (Cambridge) - Crystal Structure and Intermolecular Forces from Variable Temperature XRPD

09.00 Jeremy Karl Cockcroft (UCL) - Obtaining Accurate Non-Ambient Laboratory PXRD Data for Pharmaceutical Studies

09.30 Steve Cosgrove (AstraZeneca R & D) Probing (De)Hydration Behaviour by High Resolution X-ray Powder Diffraction

10.00 Coffee & Exhibition

10.30 Francesca Fabbiani (Edinburgh) Probing Polymorphism with High Pressure

11.00 Angus Forster (GlaxoSmithKline) The Use of X-ray Diffraction in the Pharmaceutical Development of a Dihydrate API

11.30 Peter Laggner (Graz, Austria) Monitoring Non-Ambient Nanophase Processes by TR-SWAXS

12.00 Lunch