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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and
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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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the mechanical behavior of these materials at the nanoscale. Subsequently, a molecular dynamics model will be developed to simulate the matrix–nanotube interaction, analyzing the effects of adhesion, orientation
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molecular dynamic calculations) will be needed to develop these types of models. Some of the complex material systems of interest are metallic glasses, nanocrystalline metals, hydrogen storage materials
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receptor based on existing crystallographic data and perform molecular docking for ligand optimization • perform extensive molecular dynamics (MD) simulations (AMBER, NAMD, GROMACS) in fully hydrated
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with surface science. Experience with molecular dynamics simulations and at least basic knowledge of machine-learning approaches for atomistic modeling are highly desirable. Skills in Python and
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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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Sorbonne Université SIS (Sciences, Ingénierie, Santé) | Palaiseau, le de France | France | 3 days ago
employ a 3D dynamical model called a Cloud-Resolving Model (CRM). It is a non-hydrostatic atmospheric model simulating a rather small, local domain (a few hundred kilometers across, to be compared
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electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic
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, and quantum information , ultracold quantum gases , Ultrafast Molecular Dynamics , Ultrafast Physical Chemistry , Ultrafast Science , Unconventional and topological superconductivity , X-ray