Sort by
Refine Your Search
-
Listed
-
Category
-
Program
-
Employer
-
Field
-
molecular dynamics simulations of its oxidation. The method will then be applied to new systems, therefore less known, with a view to predicting their behavior under oxidation
-
/electrolyte interface for organic (in the case of calcium and magnesium) or aqueous (in the case of zinc) electrolytes using classical molecular dynamics under the effect of an applied field [2] (as it is done
-
imposed pressure on the behavior of a polycrystalline material in the context of diffusion welding. In this work, we will combine molecular dynamics and level-set methods to study the motion of GBs and
-
developing a protocol gathering an array of state of-the-art computational techniques: ab initio methods, molecular dynamics, enhanced sampling techniques (metadynamics, umbrella sampling) and machine learning
-
Profound scientific knowledge and experience in: protein crystal structure analysis virtual screening, ensemble docking, molecular dynamics simulations ligand-protein interactions, protein-protein
-
molecular simulations, which must characterize the DNA aptamers; their bonding with the electrodes and redox molecules; their dynamical fluctuation trajectory in solution, under realistic conditions; the
-
multiplicities and for the associated nuclear quantum dynamical simulations. This Ph.D. project is fully funded by the ANR, French National Research Agency and it makes part of an international consortium
-
project. - Development of NMR pulse-sequences - Development advanced NMR processing schemes - Programming and Simulation - NMR characterization of large protein complexes - Dynamics studies of large protein
-
measurements on the LASIRE UMR 8516 platforms. The candidate will also carry out molecular dynamics simulations and program in PYTHON to optimise spectroscopy data processing software. The candidate will work
-
will be modelled by Density Functional Theory (DFT)-based Ab-initio Molecular Dynamics (AIMD) simulations to confidently predict the properties of the aerogel. The candidate will work at the RAPSODEE