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Membrane permeability of small molecules from unbiased molecular dynamics simulations
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
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Extracellular complexes of the hematopoietic human and mouse CSF-1 receptor are driven by common assembly principles
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Efficient calculation of QM/MM frequencies with the mobile block hessian