[Todos CMAT] Seminario Dr. Moshe GOLDESTIEIN

[Decanato Facultad de Ciencias]

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Reenviamos información que puede resultar de interés.

Cordialmente,

Decanato



Lunes 12 Setiembre 11:30 hrs.


*Seminario*
**DEEPSAM
"A New Hybrid Evolutionary Algorithm for Finding the Lowest Minima of 
Potential Surfaces of Bio-Molecules: Approach and Applications"

work done with
                                                                         
Dr. Erick Fredgj: Department of Computer Science, Jerusalem College of 
Technology (JCT) Jerusalem, Isarel                                       
                                                                       
               Prof. R. Benny Gerber: The Fritz Haber Research Center 
for Molecular Dynamics, Institut of Chemestry,
                                                                         
                                      The Hebrew University of 
Jerusalem, Israel
                                                                         
                                      Department of Chemistry, 
University of California, Irvine, California , USA


*Expone:* Dr. Moshe Goldestein
               The Fritz Haber Research Center for Molecular Dynamics,
               Institut of Chemestry, The Hebrew University of Jerusalem
               Jerusalem, Israel
               Department of Computer Science, Jerusalem College of 
Technology (JCT)
               Jerusalem, Isarel


* Lugar:*
                 Salón de actos
                 IP Montevideo
                 Mataojo 2020

* Invita:*
            Grupo Biosimulaciones
            Institut Pasteur de Montevideo


*Abstract:*

A new algorithm is presented for finding the global minimun, and other 
low-lying minima, of a potential energy surface (PES) of biological 
molecules.The  algorithm synergetically combines three  well-known 
global optimization methods: the diffusion equation method (DEM) , which 
involves smoothing the PES; a simulated annealing (SA) algorithm; an 
evolutionary programming (EP), whose population-oriented approach allows 
for a parallel search over different regions of the PES.

Tests on peptides having between 6 and 9 residues show that the code 
implementing the new combined algorithm is efficient and is found to 
outperform the constituent methods, DEM and SA. Results of the 
algorithm, in the gas phase and with the GBSA implicit solvent model, 
are in good accord with crystallographic data for the test peptides. 
TINKER's  implementation of the OPLS-AA force field is employed for the 
structure prediction.
The results show that the new algorithm is a powerful structure 
predictor, when a reliable potential function is available. Our 
implementation of the algorithm is time-efficient, and requires only 
modest computational resources. Work has been done, and is also 
underway, on applications of the new algorithm to structural prediction 
of proteins and other biological macro-molecules.



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Unidad de Gestión Científica
Institut Pasteur de Montevideo
Tel. +598 2 522 09 10
Fax. +598 2 522 41 85
Mataojo 2020
CP 11400
Montevideo - Uruguay




-- 
Decanato
Facultad de Ciencias
Iguá 4225 - CP. 11400
Malvín Norte - Montevideo
Uruguay
Telefax: (+598) 2525 0378

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