Neutron Scattering in Drug Discovery
Mardi 2 juin 2015 14:00
- Duree : 1 heure
Lieu : Amphi Chadwick, ILL 4 - 71 avenue des Martyrs - Grenoble
Orateur : Jeremy C. SMITH (Governor’s Chair, University of Tennessee and Director, Center for Molecular Biophysics, Oak Ridge National Laboratory)
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).
Contact : goarin@ill.eu
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