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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
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Profound scientific knowledge and experience in: protein crystal structure analysis virtual screening, ensemble docking, molecular dynamics simulations ligand-protein interactions, protein-protein
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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
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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
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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
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classical and QM/MM molecular dynamics simulations, based on our force field for lanthanide complexes, in direct collaboration with the 3 experimental groups (in Patis and Toulouse). He or she will set up
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Biology, including protein modelling, molecular docking and molecular dynamics simulations; experience in computational protein design and sequence analysis would be a great plus. A biology background and a
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, N. Herlin-Boime, S. Le Caër (2022), Small methods, 6 (10), 2200712 Main Activities : • Molecular dynamics simulations applied to complex materials • Methodological and code development • Writing