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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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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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environmental triggers, such as common viral infections and microbial exposures. With a strong translational focus, the group integrates cutting-edge molecular, cellular, and model systems to bridge fundamental
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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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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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properties of phase transitions involving magnetism, elasticity, dielectricity, etc. by applying and developing computational methods such as classical and quantum Monte Carlo simulations, molecular dynamics
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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
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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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: 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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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