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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have
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these insights with larger-scale soil and plant models. Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and
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receptors (GPCRs) using molecular dynamics simulations. The project will involve the application of standard and enhanced sampling techniques (including coarse-grained simulations) to: Characterize GPCR
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, Ultra-cold gases, quantum optics, and quantum information , ultracold quantum gases , Ultrafast Molecular Dynamics , Ultrafast Physical Chemistry , Ultrafast Science , Unconventional and topological
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Your Job: Healthy brain function relies on dynamic changes at the synapse. The relevant synaptic turnover and plasticity processes span spatial scales from the molecular up to the network level, 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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electrocatalysts. Main Tasks and responsibilities: The PhD position is framed within the MAIAMI project. The student will work on DFT and molecular dynamics simulations, generating structural and electronic
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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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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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which cancer stem cells in skin carcinoma evade immune surveillance. The project will combine cell and molecular biology approaches, 2D and 3D cultures, and a proof-of-concept xenograft model to uncover