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molecular simulations, machine-learning techniques, and statistical mechanics for research opportunities in: Development of data-driven schemes for the discovery of slow degrees of freedom Molecular
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parameterized for these functionalized and solvated quantum dots. The tools developed will first be used in molecular dynamics simulations to determine molecular descriptors making it possible to understand
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molecular simulations, which must characterize the DNA aptamers; their bonding with the electrodes and redox molecules; their dynamical fluctuation trajectory in solution, under realistic conditions; the
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