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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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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo
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eliminate early signs of cancer. To try to understand the origin of this increased efficiency in mAb–CD16 binding, we have undertaken molecular dynamics calculations. The mission of the recruited researcher
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: 10.1038/s41467-023-39181-2 Research area: Computational biophysics, drug delivery, protein design Keywords:Computer simulations, coarse-grained model, molecular dynamics, membrane fusion, fusion protein
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study their structures and dynamics using multi-scale simulations, which include all-atom molecular dynamics (MD) simulations, coarse-grained MD simulations, quantum mechanics/molecular mechanics (QM/MM
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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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the project. Preferred: Skills and experience in molecular spectral analysis. Knowledge of molecular theory and spectral modeling. Excellent problem-solving and communication skills. Excellent written, oral
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molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and large language models (LLMs) to accelerate experimental design and discovery of novel materials. The research
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, aiming at the computational modelling using classical and ab initio molecular dynamics structure and dynamics of electrolytes at charged interfaces. 2. Applicable Legislation Decree-Law no. 57/2016
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computational biophysics Machine learning and data analysis for biological systems Biomedical imaging and signal processing Molecular modeling and simulations AI applications in bioinformatics or health sciences