Webinar: Hybrid Molecular Mechanics/Coarse-Grained approaches to model proteins with unknown 3D structure and low sequence identity: the case of G protein-coupled receptors (2017-12-14)


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BioExcel’s webinar series continue with a special discussion on multiple timescales in atomistic simulations and ways to address specific challenges in such models.

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Abstract

Multiscale molecular dynamics approaches couple, in the same simulation, descriptions of the system at different resolutions. In particular, the so-called Molecular Mechanics/Coarse-Grained approach has been proven to be an optimal alternative to all-atom simulations when the absence of structural experimental data and the low sequence identity with templates limit the reliability of protein models, as in the case of G protein-coupled receptor/ligand complexes. In this webinar an overview of this method with some applications and recent developments will be provided.

 

Presenter

Vania Calandrini, Computational Biomedicine IAS-5/INM-9 Forschungszentrum Jülich, Germany

v.calandrini@fz-juelich.de

Dr. Vania Calandrini is a researcher at the Computational Biomedicine Institute IAS-5/INM-9 at Forschungszentrum Jülich (Germany). She studied Physics at the University of Perugia (Italy) and she obtained her PhD degree in Physics at the University of Parma (Italy). In 2011 she got her Habilitation in Physics at the University of Orléans (France) with a dissertation on “Stochastic dynamics in molecular liquids and proteins”. She is interested on the physicochemical processes shaping the signaling processes at subneuronal level. She works on the development of models and computational methods to describe internal protein dynamics and transport phenomena at subcellular level based on statistical mechanics approaches.

 

 

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Title: Hybrid Molecular Mechanics/Coarse-Grained approaches to model proteins with unknown 3D structure and low sequence identity: the case of G protein-coupled receptors

Date: 14th December, 2017
Time: 14:00 GMT / 15:00 CET
PLEASE NOTE THAT THIS IS ONE HOUR EARLIER THAN ORIGINALLY ADVERTISED

Registration URL: https://attendee.gotowebinar.com/register/2572319935029456898
Webinar ID: 334-474-667

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