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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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. Using all-atom molecular dynamics simulations and enhanced sampling techniques, the project will investigate how S-glutathionylation modulates nucleosome structure and dynamics, alone and in combination
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compositions of these materials with potential adsorption properties for simulants of toxic agents or catalytic properties of interest for degradation action, a molecular modeling approach based on density
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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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optimization code used, particularly for automated transition state searches. • Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties. IPREM brings together over 300 staff
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entanglement. - Theoretical and Analytical Studies: Conduct theoretical and numerical analyses of superradiant molecular ensemble models, with thorough documentation of processes and results. - Simulation Code
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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to apply Website https://www.unilim.fr/recrutement-post-doctorant-chimie-organique-chimie-molecu… Requirements Research FieldChemistry » Organic chemistryEducation LevelPhD or equivalent Skills
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of CIMAP laboratory - Centre de recherche sur les ions, les matériaux et la photonique (Caen, France). She/he will be involved in research activities related to the SMILEI project (Storage of Molecular Ion
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Polymers using a combination of quantum and force field-based simulations that will be further integrated into a force field-based Molecular Dynamics (MD) approaches to assess the permeability and