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reactions, chemical kinetics, energy, plasma-reagent interactions, plasma processing for industrial applications. modeling and simulation of plasma dynamics. Research: Conduct high-impact research in
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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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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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research environment for biophysics. Our group combines molecular dynamics simulations with machine learning techniques to understand how proteins, biomembranes, and small drug-like molecules interact
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conditions. By studying these dynamics, we hope to uncover novel roles of lncRNAs in mitochondrial function and cellular adaptation. Additionally, the project will explore interactions between mitochondria and
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, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough validation using advanced experimental techniques (such as mass spectrometry, electron microscopy, radiochemistry
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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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nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics
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the underlying principles. For us, it is equally important to study the impact of materials on biological processes as well as the impact of biological processes on materials. Our ambition is to foster a dynamic
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datasets across broad chemical space Evaluate models through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs