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at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
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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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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | about 12 hours ago
) at the IT4Innovations, in the Material Design group of Dr. Dominik Legut within the Modeling of Nanotechnology Lab, is open to applicants for the SPIN DYNAMICAL CALCULATIONS of the topics of Czech Science Foundation’s
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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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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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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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The University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 11 days 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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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