Français Anglais
Accueil Annuaire Plan du site
Accueil > Evenements > Séminaires
Séminaire d'équipe(s) BioInfo
Protein folding, unfolding, and ligand docking by computer simulations
Yuko OKAMOTO

29 March 2012, 14h00 - 29 March 2012, 15h00
Salle/Bat : 445/PCRI-N
Contact :

Activités de recherche :

Résumé :
Conventional computer simulations of biomolecular systems
are greatly hampered by the multiple-minima problem,where
the simulations tend to get trapped in some of a huge
number of local-minimum energy states. In order to overcome
this difficulty,we have been advocating the uses of
generalized-ensemble algorithms,which are based on
non-Boltzmann weight factors. Multicanonical algorithms,
simulated tempering, and replica-exchange methods are
popular examples of generalized-ensemble algorithms.
With these algorithms we can explore a wide range of
the conformational space. The advantage of generalized-ensemble
algorithms lies in the fact that from only one simulation run,
one can obtain accurate estimates of various thermodynamic
quantities as functions of temperature and other parameters
of the system. In this talk,I will present the latest results
of various applications of generalized-ensemble simulations
to biomolecular systems. Examples are folding of a small
protein, ligand docking, and pressure-induced denaturation.

Pour en savoir plus :
Séminaires
The Domino Problem is undecidable on surface group
Combinatoire
Friday 27 September 2019 - 14h30
Salle : 445 - PCRI-N
Nathalie Aubrun .............................................

Scalable Load Balancing - Distributed Algorithms a
Algorithmique distribuée
Friday 20 September 2019 - 14h30
Salle : 445 - PCRI-N
Vinicius Marino Calvo Torres de Freitas .............................................

graph algorithms to help molecular construction
Théorie des graphes
Friday 07 June 2019 - 14h30
Salle : 445 - PCRI-N
Stefi Nouleho .............................................

Sur le nombre des (d,k)-polytopes
Combinatoire
Friday 24 May 2019 - 14h30
Salle : 455 - PCRI-N
Rado Rakotonarivo .............................................

Predicting the structure of RNA-binding protein re
Thursday 23 May 2019 - 00h00
Salle : 465 - PCRI-N
François Major .............................................