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Field
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reactive molecular dynamics (MD) simulations to understand the reaction mechanisms at the atomic scale involved in the combustion of Aluminum and Iron nanoparticles. Aluminum burns in the gas phase while
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drag reduction in graphene with a combination of electronic structure methods and large-scale atomistic molecular dynamics (MD) powered by machine learning and high-performance computing (HPC). The first
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Doctoral or post-doc position in the simulation of mechano- or tribochemical processes in advanced hydrogen storage materials (metal, complex and organic hydrides) and degradation of contaminants in
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for the creation of 3D products, as it allows us to overcome the main limitations of current additive technologies. This research is aimed at the development of numerical models based on molecular dynamics approach
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molecular dynamics simulations of its oxidation. The method will then be applied to new systems, therefore less known, with a view to predicting their behavior under oxidation
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of Chemistry and Chemical Engineering. Essential Job Duties Use GROMACS for molecular dynamics (MD) and metadynamics (metaMD) computer calculations on G-Protein Coupled Receptors (GPCRs), as requested by the PI
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Use GROMACS for molecular dynamics (MD) and metadynamics (metaMD) computer calculations on G-Protein Coupled Receptors (GPCRs), as requested by the PI. Collaborate with Dr. Soo-Kyung Kim in
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of facilitating a robust bioeconomy, the Vermaas lab leverages computational methods such as atomistic or coarse-grained molecular dynamics simulations with both classical and machine-learned force fields to study
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sustainability challenges. With the ultimate goal of facilitating a robust bioeconomy, the Vermaas lab leverages computational methods such as atomistic or coarse-grained molecular dynamics simulations with both
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disease makes it possible to propose this approach, which could lead to the development of a compound capable of compensating for the defect. • Conduct research in Molecular Dynamics Simulation with a