| Clustering by fast search and find of density peaks A Rodriguez, A Laio science 344 (6191), 1492-1496, 2014 | 5363 | 2014 |
| Estimating the intrinsic dimension of datasets by a minimal neighborhood information E Facco, M d’Errico, A Rodriguez, A Laio Scientific reports 7 (1), 12140, 2017 | 378 | 2017 |
| Unsupervised learning methods for molecular simulation data A Glielmo, BE Husic, A Rodriguez, C Clementi, F Noé, A Laio Chemical Reviews 121 (16), 9722-9758, 2021 | 312 | 2021 |
| Automatic topography of high-dimensional data sets by non-parametric density peak clustering M d’Errico, E Facco, A Laio, A Rodriguez Information Sciences 560, 476-492, 2021 | 77 | 2021 |
| Computing the free energy without collective variables A Rodriguez, M d’Errico, E Facco, A Laio Journal of chemical theory and computation 14 (3), 1206-1215, 2018 | 72 | 2018 |
| Unsupervised learning universal critical behavior via the intrinsic dimension T Mendes-Santos, X Turkeshi, M Dalmonte, A Rodriguez Physical Review X 11 (1), 011040, 2021 | 59 | 2021 |
| Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate A Rodríguez, C Oliva, M Gonzalez, M van der Kamp, AJ Mulholland The Journal of Physical Chemistry B 111 (44), 12909-12915, 2007 | 42 | 2007 |
| METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations T Giorgino, A Laio, A Rodriguez Computer Physics Communications 217, 204-209, 2017 | 41 | 2017 |
| A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels LMR Napolitano, I Bisha, M De March, A Marchesi, M Arcangeletti, ... Proceedings of the National Academy of Sciences 112 (27), E3619-E3628, 2015 | 34 | 2015 |
| The mechanism of RNA base fraying: Molecular dynamics simulations analyzed with core-set Markov state models G Pinamonti, F Paul, F Noé, A Rodriguez, G Bussi The Journal of chemical physics 150 (15), 2019 | 33 | 2019 |
| DADApy: Distance-based analysis of data-manifolds in Python A Glielmo, I Macocco, D Doimo, M Carli, C Zeni, R Wild, M d’Errico, ... Patterns 3 (10), 2022 | 32 | 2022 |
| Intrinsic dimension of path integrals: Data-mining quantum criticality and emergent simplicity T Mendes-Santos, A Angelone, A Rodriguez, R Fazio, M Dalmonte PRX Quantum 2 (3), 030332, 2021 | 31 | 2021 |
| Candidate binding sites for allosteric inhibition of the SARS-CoV-2 main protease from the analysis of large-scale molecular dynamics simulations M Carli, G Sormani, A Rodriguez, A Laio The journal of physical chemistry letters 12 (1), 65-72, 2020 | 30 | 2020 |
| Conformational Diversity in Contryphans from Conus Venom: cis–trans Isomerisation and Aromatic/Proline Interactions in the 23‐Membered Ring of a 7‐Residue … R Sonti, KH Gowd, KNS Rao, S Ragothama, A Rodriguez, JJ Perez, ... Chemistry–A European Journal 19 (45), 15175-15189, 2013 | 26 | 2013 |
| Computational design of cyclic peptides for the customized oriented immobilization of globular proteins MA Soler, A Rodriguez, A Russo, AF Adedeji, CJD Foumthuim, ... Physical Chemistry Chemical Physics 19 (4), 2740-2748, 2017 | 25 | 2017 |
| Synthesis and evaluation of diverse analogs of amygdalin as potential peptidomimetics of peptide T E Araya, A Rodriguez, J Rubio, A Spada, J Joglar, A Llebaria, C Lagunas, ... Bioorganic & medicinal chemistry letters 15 (5), 1493-1496, 2005 | 25 | 2005 |
| High-dimensional fluctuations in liquid water: Combining chemical intuition with unsupervised learning A Offei-Danso, A Hassanali, A Rodriguez Journal of Chemical Theory and Computation 18 (5), 3136-3150, 2022 | 24 | 2022 |
| Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT I Bisha, A Rodriguez, A Laio, A Magistrato PLoS computational biology 10 (12), e1004017, 2014 | 24 | 2014 |
| Explicit Characterization of the Free-Energy Landscape of a Protein in the Space of All Its Cα Carbons G Sormani, A Rodriguez, A Laio Journal of chemical theory and computation 16 (1), 80-87, 2019 | 22 | 2019 |
| Computational study of the free energy landscape of the miniprotein CLN025 in explicit and implicit solvent A Rodriguez, P Mokoema, F Corcho, K Bisetty, JJ Perez The Journal of Physical Chemistry B 115 (6), 1440-1449, 2011 | 22 | 2011 |
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