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of new ligands and structure-based optimization • Molecular simulations of transmembrane proteins and their interactions with ligands and functional partners • Analysis of the conformational dynamics
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using classical molecular dynamics. The work will therefore involve defining a model and then carrying out all-atom simulations to understand and predict the properties of the confined solution. We will
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of the coupling between the spin state and the elastic properties of the material. - Molecular dynamics atomistic simulations of the crystal lattice dynamics. - Writing scientific papers and presentation of results
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simple molecular model of systems (fluids + materials) at the heart of the study project. ➺ Carry out molecular simulations of Monte Carlo and molecular dynamics to understand the adsorption and dynamics
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fellow will contribute to various aspects of the project, such as : - developing new methods for calculating accurately and efficiently transport properties - carrying out molecular dynamics simulations
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resistance to Sulfadoxine. The candidate will primarily conduct molecular dynamics simulations to explore the structural and dynamic properties of DHPS, as well as QMMM (Quantum Mechanics/Molecular Mechanics
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for modeling electrolytes - carrying out molecular dynamics simulations - developing codes to analyze these simulations (using existing laboratory tools) - collaboration with other project participants and
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and adhesion networks? (c ) How in turn are microscopic architecture and co-dynamics shaped by deformation and flow? We expect to determine and understand the molecular underpinnings of key physical
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(phonons)/mechanical properties, DFT/MLIP molecular dynamics simulations and exploit the results. - Present the results obtained in regular reports, at conferences and in scientific articles. - installing
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NMR spectroscopy, that are compatible with sample motion. This will involve: i/ pulse sequence developments ii/ numerical spin simulations The postdoctoral researcher will in particular: . implement