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on the adsorption mechanisms of these molecules on the metallic surfaces. In this PhD project we will use state-of-art molecular simulation methods [2,3] to clarify the adsorption and desorption mechanisms of various
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RAP opportunity at National Institute of Standards and Technology NIST Models and Protocols for Accelerated Simulations of Molecular Interactions and Dynamics Location Information Technology
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Ridge National Laboratory (ORNL) seeks a motivated Research Professional. This position primarily focuses on large-scale molecular dynamics (MD) simulations and AI-integrated multiscale modeling
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focus on the molecular mechanisms governing liquid–solid interfacial dynamics. Using molecular dynamics simulations combined with theoretical modeling, the project will investigate how confinement
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to this information offers unique possibilities for the development and validation of the next generation of models of molecular interface formation on multiple scales, ranging from molecular dynamics simulations
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of cryo-electron tomography (cryoET), molecular dynamics simulation, and machine learning. The project aims to develop AI methods for mesoscale structural biology, understanding how cellular macromolecules
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, tomographic reconstruction, or related inverse problems in imaging. Familiarity with molecular dynamics simulations (e.g., OpenMM, LAMMPS) and/or synthetic data generation for training ML models. Experience
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of molecular systems have until now only been studied with highly abstracted models. A more detailed modeling approach, inspired on the engineering-type approaches used in molecular systems biology, is needed
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have until now only been studied with highly abstracted models. A more detailed modeling approach, inspired on the engineering-type approaches used in molecular systems biology, is needed to get
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Ridge National Laboratory (ORNL) seeks a motivated Postdoctoral Research Associate. This position primarily focuses on large-scale molecular dynamics (MD) simulations and AI-integrated multiscale modeling