Optimization of MD simulations and computation of NMR shifts using Machine Learning Methods

Type de poste
Niveau d'étude minimal
Dates
Durée du poste
Contrat renouvelable
Contrat non renouvelable
Date de prise de fonction
Date de fin de validité de l'annonce
Localisation
Nom de la structure d'accueil
Adresse

CEA Saclay Bâtiment 125
91191 Gif-sur-Yvette
France

Contacts
Dr. Thibault Charpentier
Email du/des contacts
Thibault.charpentier@cea.fr
Description

A Postdoctoral position at the CEA Saclay / LSDRM in Solid State NMR and DFT-Molecular Modeling is available

A one-year postdoctoral position is available in the LSDRM group (http://iramis.cea.fr/nimbe/lsdrm/) at CEA Saclay (20 km south-west of Paris) on a project funded by a French national agency ANR (http://www.agence-nationale-recherche.fr/projet-anr/?tx_lwmsuivibilan_p…)

We are currently seeking a motivated postdoctoral fellow to work on Molecular modeliing methodologies combining Solid State NMR data, Molecular Dynamics and DFT-computation of NMR shifts to investigate the structural conformation of small molecules in self-assemblies. We are currently focusing on Machine Leaning methods for predicting NMR shifts and energies at a DFT level of accuracy.

The project focuses on diphenylalanine (PhePhe) and aims at first to validate new concepts based on long-range distance measurements using 3H MAS NMR (see https://pubs.acs.org/doi/abs/10.1021/ja908915v ). The recruited postdoctoral fellow will develop and optimize MD simulations and computation of NMR shifts using Machine Learning Methods. The canidate will be involed in the Solid state NMR experiments (and trained if necessary).
Applicants are expected to have a PhD degree in Physical Chemistry or Physics, and a strong experience in solid-state NMR experiments. Knowledge in computational methods for NMR is a clear asset.

The postdoctoral fellow will mainly work with Thibault Charpentier (http://www.researcherid.com/rid/A-3557-2010) and Yves Boulard (https://www.i2bc.paris-saclay.fr/spip.php?article180). The successful candidate will be recruited for 12 months. The net monthly salary will be between 2200 and 2500 €, depending on experience.

Preferred starting date: May/June 2019 (2-3 months are required for an administrative clearance in CEA).

Web: http://iramis.cea.fr/Pisp/112/thibault.charpentier.html
ResearchId: http://www.researcherid.com/rid/A-3557-2010
ResearchGate: https://www.researchgate.net/profile/Thibault_Charpentier