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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 1 day ago
(graph neural networks and transformers) The objective is to learn conformational heterogeneity directly from molecular dynamics simulations and to identify and predict allosteric communication pathways
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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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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 3 hours ago
analyzing molecular dynamics (MD) simulations to understand water and solute transport through highly crosslinked polyamide systems. The postdoctoral researcher will study polymer chemistry, crosslinking
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differential equation models of bacterial persistence. A particular challenge, both for simulation and for machine learning, lies in the high dimensionality of these equations, which causes grid-based numerical
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identified around: theorists in quantum chemistry and molecular and reaction dynamics, organic synthesis chemists, physico-chemical experimenters (spectroscopy, photochemistry, molecular recognition and
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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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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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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 8 days 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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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