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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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therapeutic strategies. - DNA-protéines complexes modeling - Molecular dynamics simulations of biomolecules - Enhanced sampling techniques (Steered MD, Gaussian Accelerated MD) - HPC resources use - Scientific
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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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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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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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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: Skills and experience in numerical methods and programming (knowledge of FORTRAN or Python) Knowledge of molecular scattering theory and line shape models Excellent problem-solving and communication skills
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technology. Development of cutting edge foundation models for protein design, small molecule property prediction, or protein function prediction Data generation and curation, including molecular simulation and
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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