Marco Cecchini - ISIS - Université de Strasbourg

Computational Approaches to the
Function of Molecules
Lectures Series in Milan, May 2014
Marco Cecchini
Laboratoire d’Ingeniérie des Fonctions Moléculaires
ISIS, Université de Strasbourg
Sunday, May 11, 2014
Programme & Schedule
• LS1 - May13, 10:30 (2h)
Harmonic Analyses of Proteins
Functional Dynamics
• LS2 - May14, 10:30 (2h)
The Free Energy of Conformation
• LS3 - May15, 9:30 (2h)
Predicting Molecular Self-Assembly
Sunday, May 11, 2014
LS1: Harmonic Analyses of the
Protein Functional Dynamics
Sunday, May 11, 2014
LS2: Free Energy of Conformation
The Protein Folding Network
Sunday,
11,conformation
2014
gure
1. The May
beta3s
space network. The size and color coding of the nodes reflect the statistical weight w
T 1W 2I 3Q 4N 5G 6S 7T 8K
9W10Y11Q12N13G14S15
T16K17I18Y19T20
LS3: Molecular Self-assembly
Sunday, May 11, 2014
Material & References
• LS1
Cui & Bahar, “Normal mode analysis: theory
and applications to biological and chemical
systems”, CRC press, London, 2006.
• LS2
Marco Cecchini
Chaire d’Excellence CNRS
Email address
[email protected]
Website @ ISIS
http://www-isis.u-strasbg.fr/ifm/intro
Sunday, May 11, 2014
McQuarrie, “Statistical Thermodynamics”,
Harper and Row, New York, 1973
Frenkel & Smit, “Understanding molecular
simulation: from algorithms to applications”,
Academic press, 2001.
• LS3
Palma, Cecchini & Samorì, “Predicting selfassembly: from empirism to determinism”,
Chem Soc Rev, 41(10) 3717-3730, 2012.
Laboratoire d'Ingénierie des
Fonctions Moléculaires
Directeur: Marco Cecchini ([email protected])
ω1
ω2
NMSM
ISIS
X2
ω3
X1
3. Transitions
Conformationnelles
2. Auto-Assemblage
Moléculaire
1. Moteurs
Moléculaires
Sunday, May 11, 2014
4. Énergie Libre de Conformation
5. Conception d’Inhibiteurs Allostériques
Laboratoire d'Ingénierie des Fonctions Moléculaires
Siddhart Malik
M2 student, joined Jan 2013
Nicolas Martin
M2 student, joined Jan 2014
Nicolas Merstorf
PhD student, joined November 2012
Simone Conti
head of the Lab
Marco Cecchini
Chaire d’Excellence CNRS
PhD student, joined October 2013
Nicolas Calimet
postdoc, joined July 2011
Jeremy Esque
postdoc, joined October 2011
Sunday, May 11, 2014
my Career Path
2005/2009
Strasbourg
Docking &
Amyloids
2001/2005
Prof. Karplus
Molecular Motors
& Free Energy
Zurich
Prof. Caflisch
Liquid Cr ystals
1995/2000
Bologna
Prof. Zannoni
Sunday, May 11, 2014
Martin Karplus
Prix Nobel de Chimie 2013
“for the
development of
multiscale models
for complex
chemical systems”
Sunday, May 11, 2014

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