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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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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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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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, while preserving ultimate precision in single-molecule localization and access to key photophysical parameters (fluorescence lifetime, brightness, molecular dynamics). This approach paves the way toward
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and
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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
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laboratory. The candidate will benefit from the expertise in numerical simulation and bioinformatics available at the L2C and the IBMM. The IBMM will produce the initial glycoproteins for calculations using
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, protein and lipid chromatography (FPLC, HPTLC), various spectrophotometers (UV-visible, CD, fluorimeters), and computers for molecular dynamics simulation. The IPMC institute includes various state
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 3 months ago
complexes. The successful candidate will develop novel graph neural network (GNN) architectures to learn dynamic information from molecular dynamics (MD) simulations of protein-protein and protein-nucleic