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Field
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macromolecular dynamics with machine learning, statistical mechanics, molecular simulations, and experimental data. The joint project “FAIME – Flexible and Efficient AI-driven Molecular Simulation Engine” is part
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simulations. Two complementary strategies will be employed: structure-based virtual screening (docking simulations + molecular dynamics) and ligand-based virtual screening (machine learning models). We have
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/Alcohol Mixtures: Using Molecular Simulation to Probe Energetics, Structure and Dynamics. Kevin R. Hinkle and Frederick R. Phelan Jr., Journal of Physical Chemistry C, 121 (41), pp. 22926–22938, (2017
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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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collaboration with the Ahn lab, we carried out molecular dynamics (MD) simulations of inactive and active states of ERK2, each extended out to 360 µs of total sampling [3,4]. The findings revealed differential
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measure their mechanical, adhesive and frictional properties. By combining these data with classical molecular dynamics simulations and a molecular-scale approach to the thermodynamics of molecular
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Learning Interatomic Potentials; Molecular Dynamics; Atomic Vibrations; Lattice Dynamics Eligibility citizenship Open to U.S. citizens level Open to Postdoctoral applicants Stipend Base Stipend Travel
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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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Engineering, Computer Science, or a related field. Accompanying Knowledge, Skills, Abilities and Competencies Excellent abilities in molecular modeling and simulations (molecular dynamics or Monte Carlo
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Kong, Hong Kong [map ] Subject Areas: Physics / Applied Physics , Atomic Molecular and Optical Physics , Atomic Physics , Atomic, Molecular, and Optical Physics , atomic-molecular-optical physics