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on github . [1] L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic
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NIST only participates in the February and August reviews. There is a growing need for high-performance materials for various technological applications. To address this need, the NIST-JARVIS (https
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approach must be combined with mechanistic models that describe the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or
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Offer Description Development of atomistic ab-initio simulations and machine learning models for the study of phonon transport, phase transitions, and structural optimization of phase change materials
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theoretical methods and algorithms are required. The research project aims at deriving priors for Bayesian methods from atomistic simulations and machine learning. It also offers the opportunity to work with
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applications for a PhD Student (f/m/d) in the field of Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules Possible projects are variational free energy methods
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processes, multimodal data fusion, physics–ML hybrid modelling (from CFD to atomistic simulations), and AI-assisted hypothesis formulation. MSCA Doctoral Candidate eligibility criteria Applicants must comply
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that induce fusion between lipid vesicles and endosomes. Using mesoscopic simulations, we will identify the key structural features of proteins with a transmembrane domain that promote membrane fusion
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biophysics/chemistry/physics and related fields Experience with Molecular Dynamics using coarse grained or atomistic models Advantage is experience with simulations of disordered proteins/polymers and
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the study of nucleation mechanisms, the analysis of out-of-equilibrium energy and thermodynamic balances, and the validation of results by comparison with experimental data and atomistic simulations