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detection by mass spectrometry, by combining molecular dynamics simulations and experiments (Figure 1).1-5 The present PhD thesis will investigate the effects of additional specific ions in fluid samples
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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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through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs into active learning frameworks Explore automated dataset
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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 descriptors
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focus of their work is the role of protein dynamics and quantum mechanics during enzyme catalysis. Much of the work involves computational chemistry, often combing molecular dynamics (MD) simulations with
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is close. Our cohesive campuses make it easy to meet, work together and exchange knowledge, which promotes a dynamic and open culture. The ongoing societal transformation and large green investments in
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About the project: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems Supervisor: Dr Livia Bartók-Pártay, University of Warwick Organic matter encompasses a range
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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