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Unsupervised Learning Methods for Molecular Simulation Data.
Glielmo A, Husic BE, Rodriguez A, Clementi C, Noé F, Laio A. Glielmo A, et al. Among authors: laio a. Chem Rev. 2021 Aug 25;121(16):9722-9758. doi: 10.1021/acs.chemrev.0c01195. Epub 2021 May 4. Chem Rev. 2021. PMID: 33945269 Free PMC article.
A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.
Napolitano LM, Bisha I, De March M, Marchesi A, Arcangeletti M, Demitri N, Mazzolini M, Rodriguez A, Magistrato A, Onesti S, Laio A, Torre V. Napolitano LM, et al. Among authors: laio a. Proc Natl Acad Sci U S A. 2015 Jul 7;112(27):E3619-28. doi: 10.1073/pnas.1503334112. Epub 2015 Jun 22. Proc Natl Acad Sci U S A. 2015. PMID: 26100907 Free PMC article.
Computing the Free Energy without Collective Variables.
Rodriguez A, d'Errico M, Facco E, Laio A. Rodriguez A, et al. Among authors: laio a. J Chem Theory Comput. 2018 Mar 13;14(3):1206-1215. doi: 10.1021/acs.jctc.7b00916. Epub 2018 Feb 19. J Chem Theory Comput. 2018. PMID: 29401379
125 results