Multidisciplinary Workshop 1
“Pushing the Envelope of Nuclear Magnetic Resonance Spectroscopy for Paramagnetic Systems.
A Combined Experimental and Theoretical Approach”
Held in conjunction with Bruker’s pre-Alpine Conference
September 7 & 8, 2013
Hôtel les Aiglons Resort & Spa, Chamonix, France
Program:
Saturday, September 7
14:00 G. Pintacuda (CNRS Lyon)
Broadband pulses for paramagnetic NMR of materials and proteins
14:20 C. P. Grey (Cambridge)
New NMR methods for paramagnetic materials for batteries
14:40 F. Engelke (Bruker Biospin)
Low T ultra-fast magic angle spinning technology
15:00 C. Copéret (ETH Zürich)
Characterization of functional materials based on paramagnetic metal centers with
application in catalysis and bio-imaging
15:20 Coffee Break
16:00 M. Kaupp (TU Berlin)
Periodic solid-state calculations of paramagnetic NMR shift tensors using advanced DFT
methods
16:20 J. Vaara (Oulu)
Paramagnetic NMR theory interfacing experiments: interpretation and excited states
16:40 V. Malkin (Bratislava)
Fully relativistic paramagnetic NMR theory: development, interpretation and applications
17:00 J. Kowalewski (Stockholm)
First principles simulations of NMR relaxation derived from Quantum Chemical calculations
of Zero-Field Splitting sampled over ab initio molecular dynamics (MD) simulations
17:20 Coffee Break
18:00 M. Ubbink (Leiden)
Assignment of NMR spectra of large tagged proteins on the basis of pseudocontact shifts
18:20 C. Luchinat (CERM Florence)
Paramagnetic effects for metalloprotein structure and dynamics in solution and in crystals
18:40 Plenary Lecture-J. H. Prestegard (Univ. Georgia)
Structure and Dynamics of Large and Glycosylated Proteins Using Paramagnetic Tags
20:00 Dinner and presentation of Bruker’s news
Sunday, September 8
9:30 Rob Schurko (Windsor)
Broadband techniques for quadrupolar nuclei
9:50 Umit Akbey (FMP, Berlin)
H/C/N/D inverse Probe
10:10 Eike Brunner (MIT)
29Si BioNMR
10:30 Coffee break
11:00 Bob Griffin (MIT)
DNP with radicals and metal ions
11:20 Bradley F. Chmelka (UC Santa Barbara)
Solid-state DNP-NMR of inorganic-organic materials
11:40 Tatyana Polenova (U. Delaware)
MAS NMR Spectroscopy of Paramagnetic Solid Materials: Rare-Earth-Substituted
Polyoxotungstates and Vanadium-Doped Microporous Titanosilicates
12:00 Lunch
