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ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories.
Polêto MD, Grisci BI, Dorn M, Verli H. Polêto MD, et al. Bioinformatics. 2020 Jun 1;36(11):3576-3577. doi: 10.1093/bioinformatics/btaa130. Bioinformatics. 2020. PMID: 32105299
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 alg …
MOTIVATION: The conformational space of small molecules can be vast and difficult to assess. Molecular dynamics (MD) simulations of f …
The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains.
Arantes PR, Pedebos C, Polêto MD, Pol-Fachin L, Verli H. Arantes PR, et al. Among authors: poleto md. J Chem Inf Model. 2020 Feb 24;60(2):631-643. doi: 10.1021/acs.jcim.9b00904. Epub 2019 Dec 10. J Chem Inf Model. 2020. PMID: 31769974
An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Tesch R, Becker C, Müller MP, Beck ME, Quambusch L, Getlik M, Lategahn J, Uhlenbrock N, Costa FN, Polêto MD, Pinheiro PSM, Rodrigues DA, Sant'Anna CMR, Ferreira FF, Verli H, Fraga CAM, Rauh D. Tesch R, et al. Among authors: poleto md. Angew Chem Int Ed Engl. 2018 Jul 26;57(31):9970-9975. doi: 10.1002/anie.201804917. Epub 2018 Jul 9. Angew Chem Int Ed Engl. 2018. PMID: 29873877
Making it Rain: Cloud-Based Molecular Simulations for Everyone.
Arantes PR, Polêto MD, Pedebos C, Ligabue-Braun R. Arantes PR, et al. Among authors: poleto md. J Chem Inf Model. 2021 Oct 25;61(10):4852-4856. doi: 10.1021/acs.jcim.1c00998. Epub 2021 Oct 1. J Chem Inf Model. 2021. PMID: 34595915
26 results