LANSCE Neutron Scattering School on Soft Matter

Neutron Techniques in Basic and Applied Science
12-21 September 2012

The 2012 Lujan Neutron Scattering School will cover neutron techniques in basic and applied soft matter research with a focus on applications in energy, medical and materials science. The school will include a special track on neutron crystallography for structural enzymology. Participants will receive travel and local support.

Educational Goals

The 2012 LANSCE School on Neutron Scattering will focus on outstanding issues in fundamental and applied soft matter research where neutrons can and do make important contributions. It will provide an overview and training, though hands-on exercises, of concepts, instruments and data analysis in neutron scattering, diffraction, reflection and radiographic imaging. The school will focus on issues in soft matter research and their applications in energy, medical and materials sciences. The school will include a special track on crystallography for structural enzymology. Information on this special track is included below.

Intended Audience:

The Neutron Scattering School on Soft Matter is intended primarily for Ph.D. graduate students in the physical, chemical or biological sciences or postdoctoral researchers requiring an introduction to neutron scattering techniques in soft condensed matter or structural enzymology for their research. Students should have had a basic introduction in scattering or diffraction by successfully completing an appropriate course in physics, physical chemistry or biophysical chemistry.

Overview

The school will cover:

• The basic concepts of neutron production, scattering methods and instrumentation.
• Introduction to soft matter with emphasis on areas of basic and applied research in energy, medical and materials topics where neutrons can and do make fundamental contributions.
• The concepts behind neutron instrumentation and experimental approaches to address issues in soft matter.
• The why and how of deuteration in neutron scattering.
• Detailed case studies in soft matter research using small-angle neutron scattering, neutron reflectometry, chemical neutron spectroscopy, diffraction and radiography.
• Technical aspects of measurement techniques and data analysis. 
• Computational techniques that complement and aid in the planning, analysis and interpretation of neutron measurements.
• An open session for discussion and/or a lecture of an additional topic selected by the students.
• Additional topics, outlined below, in protein crystallography techniques will be covered in the special track on structural enzymology.

Practicals for the Course in Soft Matter:

The lectures will be complemented by practical hands-on exercises applying concepts to specific problems. Students in the soft matter school will chose among exercises using:

• Small-angle neutron scattering: LQD.
• Neutron reflectometry: SPEAR.
• Chemical Neutron Spectroscopy: FDS.
• Diffraction: SMARTS.
• Radiographic imaging.
• Local structure and pair distribution functions: NPDF & HIPD.

Students will make presentations on their findings on the final day of the school.

Special track for protein crystallography using joint neutron and X-ray diffraction for structural enzymology:

Requirements:

Students should have a general knowledge of protein crystallography and a strong biochemistry background. The special track is intended for PhD students and early career postdocs interested in using neutrons to better understand enzyme structure and mechanism.

Overview:

The Protein Crystallography Station is a high-performance beamline that enables many areas of research in structural biology. Joint neutron and X-ray crystallography can give high resolution information about hydration and dynamics of protein structure, protonation of key active site amino acid residues (charged vs. neutral), nature and orientation of hydrogen bond of water molecular (water networks, distinguishing between OH- or H+ or even H3O+), interaction and binding mode of drugs/inhibitors, substrates, or transition state intermediates for drug design or enzyme engineering.

In the special track students will learn about:

• protein expression and partial vs. full perdeuteration
• practical methods for large crystal growth
• proper sample mounting and vapor H/D exchange
• data collection and Laue time-of-flight data processing (Ntrek; Lauenorm)
• Preparing PDB and data files for joint neutron and X-ray structure refinement

Scientific Topics Applications

• Structural enzymology: understanding how enzymes work
• Biofuels (both cellulosic ethanol and algal oil)
• Structure-based drug design and how neutrons provide unique information
• Quantum enzymology: quantum chemical calculations using explicit H atom positions from neutron experiments predicting reaction trajectories)