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Discovering plasticity models without stress data | npj Computational Materials
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Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode | Journal of Chemical Information and Modeling
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Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer–Pople Puckering Coordinates | Journal of Chemical Theory and Computation
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The Role of Charge Density Coupled DNA Bending in Transcription Factor Sequence Binding Specificity: A Generic Mechanism for Indirect Readout | Journal of the American Chemical Society
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