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Field
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the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis
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, the primary unit of chromatin, using classical all-atom molecular dynamics simulations. The nucleosome is composed of a double-stranded DNA fragment wrapped around a protein core consisting of eight histones
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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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compositions of these materials with potential adsorption properties for simulants of toxic agents or catalytic properties of interest for degradation action, a molecular modeling approach based on density
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are seeking a postdoctoral research associate to contribute to an innovative EU Pathfinder project at the intersection of polymer chemistry, molecular dynamics simulations, and machine learning. The primary
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for 2 years You will lead and manage your own research within the project, developing and applying advanced electronic structure and molecular simulation methods. The work will involve transition-metal
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Postdoctoral Research Associate will be responsible for AI-driven materials discovery. The position will collaborate with interdisciplinary teams to develop integrated molecular simulation and machine learning
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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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the tools of computational biophysics. Our research group is highly interdisciplinary, using everything from quantum chemistry, conventional and enhanced sampling molecular dynamics simulations, generative AI
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theoretical and computational soft-matter physics and biophysics. The successful candidate will work primarily with Dr. Matej Kanduč on research topics related to molecular dynamics (MD) simulations