ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories

Abstract Motivation The conformational space of small molecules can be vast and difficult to assess. Molecular dynamics (MD) simulations of free ligands in solution have been applied to predict conformational populations, but their characterization is often based on clustering algorithms or manual e...

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Veröffentlicht in:	Bioinformatics 2020-06, Vol.36 (11), p.3576-3577
Hauptverfasser:	Polêto, Marcelo D, Grisci, Bruno I, Dorn, Marcio, Verli, Hugo
Format:	Artikel
Sprache:	eng
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