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Event 

Title:
Anatoly Malevanets: MRR Technique for Efficient Conformational Sampling of Biological Systems
When:
15.10.2013 17.30 h
Where:
Sala Touschek - Roma
Category:
Seminars

Description

 

 

Dr. Anatoly Malevanets

Molecular Structure and Function Program, Hospital for Sick Children, Toronto, Ontario, Canada

 
 
Multiple Replica Repulsion Technique for Efficient Conformational Sampling of
Biological Systems
 
 
Abstract
  A new technique for sampling complex molecular systems with
  many degrees of freedom is proposed. The technique termed Multiple
  Replica Repulsion (MRR) does not suffer from poor scaling with the
  number of degrees of freedom associated with common replica exchange
  procedures and does not require sampling at high temperatures. The
  algorithm involves creation of multiple copies (replicas) of the
  system, which interact with one another through a repulsive
  potential that can be applied to the system as a whole or to a
  portion of it. The proposed scheme prevents oversampling of the most
  populated states and provides accurate descriptions of
  conformational perturbations typically associated with sampling
  ground state energy wells. 
 

Venue

Sala Touschek
Venue:
Sala Touschek   -   Website
Street:
Piazzale Aldo Moro, 2
ZIP:
00185
City:
Roma
State:
Italy
Country:
Country: it

Description

Università La Sapienza. Edificio Marconi, 2nd floor

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