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interactions, supporting the design of next-generation antimicrobial materials. The role will involve performing molecular dynamics simulations and computational modelling to investigate interactions between
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and implant models Histology, advanced microscopy, and micro-computed tomography Spatial transcriptomics as well as molecular and bioinformatic analyses The candidate will work in a highly
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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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The University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 16 hours ago
biophysics/chemistry. Programming skills (e.g., bash scripting, python, Fortran, C++ and CUDA), expertise in computational modeling (such as Molecular Dynamics, virtual screening, free energy calculations and
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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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combines state-of-the-art computational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough
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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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/biological systems”, will employ analytical and computational multiscale modelling methods (molecular dynamics, stochastic dynamics, track-structure Monte Carlo simulations) to analyse key radiation damage