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Field
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more than 300 researchers, engineers, and students working across analytical chemistry, physico‑chemistry, environmental science, and materials science. CAPT combines quantum chemistry, molecular dynamics
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chemistry and molecular simulation methods to investigate the determinants of enzyme dynamics, activity and inhibition. This project uses molecular simulations to investigate how enzymes function, how
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of computational chemistry and molecular simulation methods to investigate the determinants of enzyme dynamics, activity and inhibition. This project uses molecular simulations to investigate how enzymes function
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biology, computational biology, applied mathematics, or a related field. Documented experience (publications, preprints, code) in molecular dynamics simulations, including enhanced sampling techniques
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macromolecular dynamics with statistical mechanics, molecular simulation at different resolutions, machine learning, and experimental data. Our group works on the definition and implementation of strategies
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We are seeking a Postdoctoral Research Associate to support our projects to understand membrane evolution. The aim of this project is to use molecular dynamic simulations to understand membrane
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protein structure predictions, ligand docking (diffdock, autodock) and explore dynamics of enzyme-substrate complexes in solvated environments Set up and run molecular dynamics simulations (using AMBER
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carried using explicit water molecules relying on molecular dynamics (thermodynamic integration and/or metadynamics). The screening for improved catalysts compared to the state-of-the-art (Pt-Ru) will start
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Multiphysics software (COMSOL and/or Abaqus), python/matlab coding and Molecular Dynamics Simulator (LAMMPs). 4. Publications in mechanical metamaterials, soft robotics, or related area in peer-reviewed
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Your Job: The overarching goal is to implement a code for multiscale quantum mechanics / molecular mechanics (QM/MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC