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Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25599
Abstract: Molecular dynamics (MD) simulations are widely used to explore the conformational space of biological macromolecules. Advances in hardware, as well as in methods, make the generation of large and complex MD datasets much more common.…
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Keywords:
analysis;
proximity embedding;
unrolr structural;
structural analysis ... See more keywords