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A new strategy for atomic flexible fitting in cryo-EM maps by molecular dynamics with excited normal modes (MDeNM-EMfit)

Séminaire Chimie ED459

Dr. Mauricio G. S. Costa (Fundacao Oswaldo Cruz, Rio de Janeiro, Brazil)

[rouge]SÉMINAIRE ANNULÉ (alerte sanitaire épidémie coronavirus)[/rouge]

Le Jeudi 16 avril 2020 à 14h

ENSCM, Amphithéâtre Godechot (campus Balard, 240 av. Émile-Jeanbrau)

Date de début : 2020-04-16 14:00:00

Date de fin : 2020-04-16 15:30:00

Lieu : campus Balard, lieu TBD

Intervenant : Dr. Mauricio G. S. Costa

Fundacao Oswaldo Cruz, Rio de Janeiro, Brazil

Previous studies demonstrated the efficiency of the Molecular Dynamics with excited Normal modes (MDeNM) method on the characterization of large structural changes at a low computational cost. We present here MDeNM-EMfit, an extension of the original method designed to the flexible fit of structures into cryo-EM maps. Here, instead of a uniform exploration of the collective motions described by normal modes, sampling is directed towards conformations with increased correlations with the experimental map. Future perspectives to improve the accuracy of fitting and speed of calculations are discussed in light of the results.

Contact local IBMM : Dr. Nicolas Floquet (DAPP)