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Page 1
Data-Driven Molecular Dynamics: A Multifaceted Challenge.
Pharmaceuticals (Basel). 2020 Sep 18;13(9):253. doi: 10.3390/ph13090253.
Pharmaceuticals (Basel). 2020.
PMID: 32961909
Free PMC article.
Review.
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.
Gioia D, Bertazzo M, Recanatini M, Masetti M, Cavalli A.
Gioia D, et al. Among authors: bertazzo m.
Molecules. 2017 Nov 22;22(11):2029. doi: 10.3390/molecules22112029.
Molecules. 2017.
PMID: 29165360
Free PMC article.
Review.
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Probabilistic Pocket Druggability Prediction via One-Class Learning.
Aguti R, Gardini E, Bertazzo M, Decherchi S, Cavalli A.
Aguti R, et al. Among authors: bertazzo m.
Front Pharmacol. 2022 Jun 29;13:870479. doi: 10.3389/fphar.2022.870479. eCollection 2022.
Front Pharmacol. 2022.
PMID: 35847005
Free PMC article.
Item in Clipboard
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
Schuetz DA, Bernetti M, Bertazzo M, Musil D, Eggenweiler HM, Recanatini M, Masetti M, Ecker GF, Cavalli A.
Schuetz DA, et al. Among authors: bertazzo m.
J Chem Inf Model. 2019 Jan 28;59(1):535-549. doi: 10.1021/acs.jcim.8b00614. Epub 2018 Dec 13.
J Chem Inf Model. 2019.
PMID: 30500211
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Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.
Bertazzo M, Bernetti M, Recanatini M, Masetti M, Cavalli A.
Bertazzo M, et al.
J Chem Inf Model. 2018 Feb 26;58(2):490-500. doi: 10.1021/acs.jcim.7b00674. Epub 2018 Feb 9.
J Chem Inf Model. 2018.
PMID: 29378136
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Probing the transport of Ni(II) ions through the internal tunnels of the Helicobacter pylori UreDFG multimeric protein complex.
Masetti M, Bertazzo M, Recanatini M, Ciurli S, Musiani F.
Masetti M, et al. Among authors: bertazzo m.
J Inorg Biochem. 2021 Oct;223:111554. doi: 10.1016/j.jinorgbio.2021.111554. Epub 2021 Jul 22.
J Inorg Biochem. 2021.
PMID: 34325209
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Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy.
Bertazzo M, Gobbo D, Decherchi S, Cavalli A.
Bertazzo M, et al.
J Chem Theory Comput. 2021 Aug 10;17(8):5287-5300. doi: 10.1021/acs.jctc.1c00177. Epub 2021 Jul 14.
J Chem Theory Comput. 2021.
PMID: 34260233
Free PMC article.
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