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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | 19 days 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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(experience with molecular dynamics, DFT, or machine learning) or a robust experimental background (crystallization, X-ray diffraction, spectroscopy). You are driven by the challenge of solving complex "real
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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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to reduce the cost of clean hydrogen to $1/kg by 2031. The project proposes to address key scientific challenges by using molecular simulations (reactive force fields like ReaxFF and machine learning
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-EM Single Particle Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol, 2023. 435(9): p. 167951.https://hal.science/hal-03929029 [3] Valimehr, S., et al
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nm) and over long timescales (10-100ps). To meet these objectives this project aims to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state
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The University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 19 days ago
://www.med.unc.edu/pharm/directory/yinglong-miao/) is looking for two highly motivated Postdoctoral fellows to work on accelerated molecular simulations and AI-driven drug discovery. Research projects in the Miao Lab
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degradation or depolymerization Experience in bioinformatics, molecular modeling, or simulations Experience in experimental protein or enzyme characterization Track record of scientific publications and
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systems, biomolecular interfaces, and catalytic processes. The project will use molecular dynamics simulations to understand molecular mechanisms of metal-based antimicrobial systems and biomolecular
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Sehgal at the University of Pennsylvania, focuses on the genetic and molecular mechanisms underlying sleep and circadian rhythms. The lab uses a combination of model organisms, including Drosophila and