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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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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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cost of MD simulations by several orders of magnitude. Notable examples of our work in this area include Boltzmann Generators [1 ,2 ], Surrogate-model Assisted Molecular Dynamics [3 ], and Implicit
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descriptors to support machine learning model development to accelerate materials discovery: Perform high-throughput DFT and molecular dynamics simulations to investigate the thermodynamic, structural, and
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, and quantum information , ultracold quantum gases , Ultrafast Molecular Dynamics , Ultrafast Physical Chemistry , Ultrafast Science , Unconventional and topological superconductivity , X-ray
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, pharmacophore modelling, and quantitative structure-activity relationship (QSAR) analyses. Advanced practical knowledge of molecular docking and molecular dynamics simulations (GROMACS/AMBER), covering everything
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learning methodology, electronic structure theory, and molecular dynamics methodology to simulate ultrafast chemical dynamics at surfaces and in materials. Your personal sphere of influence: As a university
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complement and strengthen ongoing research within the department, and how they stand to contribute to its future development. Additional qualifications Previous experiences with molecular dynamics simulations
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: Computational biophysics, drug delivery, protein design Keywords:Computer simulations, coarse-grained model, molecular dynamics, membrane fusion, fusion protein, protein design Funding of the PhD candidate: ERC
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background in computational and/or mechanistic modelling of physical, chemical, or biological systems (e.g., PBPK, molecular dynamics) Experience with cheminformatics libraries and chemical datasets is an