| PLUMED: A portable plugin for free-energy calculations with molecular dynamics M Bonomi, D Branduardi, G Bussi, C Camilloni, D Provasi, P Raiteri, ... Computer Physics Communications 180 (10), 1961-1972, 2009 | 1874 | 2009 |
| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019 | 822 | 2019 |
| A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations F Marinelli, F Pietrucci, A Laio, S Piana PLoS computational biology 5 (8), e1000452, 2009 | 328 | 2009 |
| Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations F Pietrucci, F Marinelli, P Carloni, A Laio Journal of the American Chemical Society 131 (33), 11811-11818, 2009 | 169 | 2009 |
| Targeting biomolecular flexibility with metadynamics V Leone, F Marinelli, P Carloni, M Parrinello Current opinion in structural biology 20 (2), 148-154, 2010 | 168 | 2010 |
| Metadynamics convergence law in a multidimensional system Y Crespo, F Marinelli, F Pietrucci, A Laio Physical Review E 81 (5), 055701, 2010 | 106 | 2010 |
| METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations X Biarnés, F Pietrucci, F Marinelli, A Laio Computer Physics Communications 183 (1), 203-211, 2012 | 100 | 2012 |
| Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger J Liao, F Marinelli, C Lee, Y Huang, JD Faraldo-Gómez, Y Jiang Nature Structural & Molecular Biology, 2016 | 96 | 2016 |
| Atomistic simulations indicate the c-subunit ring of the F1Fo ATP synthase is not the mitochondrial permeability transition pore W Zhou, F Marinelli, C Nief, JD Faraldo-Gómez eLife, 2017 | 88 | 2017 |
| Sodium recognition by the Na+/Ca2+ exchanger in the outward-facing conformation F Marinelli, L Almagorb, R Hillerb, M Giladib, D Khananshvilib, ... Proceedings of the National Academy of Sciences, 2014 | 83 | 2014 |
| Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions F Marinelli, JD Faraldo-Gómez Biophysical Journal 108 (12), 2779-2782, 2015 | 81 | 2015 |
| Predicting the effect of a point mutation on a protein fold: the villin and advillin headpieces and their Pro62Ala mutants S Piana, A Laio, F Marinelli, M Van Troys, D Bourry, C Ampe, JC Martins Journal of molecular biology 375 (2), 460-470, 2008 | 64 | 2008 |
| Exploring the folding free energy landscape of insulin using bias exchange metadynamics N Todorova, F Marinelli, S Piana, I Yarovsky The Journal of Physical Chemistry B 113 (11), 3556-3564, 2009 | 61 | 2009 |
| Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics EJ Hustedt, F Marinelli, RA Stein, JD Faraldo-Gómez, HS Mchaourab Biophysical Journal 115, 1200–1216, 2018 | 57 | 2018 |
| Evidence for an allosteric mechanism of substrate release from membrane-transporter accessory binding proteins F Marinelli, SI Kuhlmann, E Grell, HJ Kunte, C Ziegler, JD Faraldo-Gómez Proceedings of the National Academy of Sciences 108 (49), E1285-E1292, 2011 | 46 | 2011 |
| Optimizing the performance of bias-exchange metadynamics: folding a 48-residue LysM domain using a coarse-grained model P Cossio, F Marinelli, A Laio, F Pietrucci The Journal of Physical Chemistry B 114 (9), 3259-3265, 2010 | 46 | 2010 |
| Molecular mechanisms of human P2X3 receptor channel activation and modulation by divalent cation bound ATP M Li, Y Wang, R Banerjee, F Marinelli, S Silberberg, JD Faraldo-Gómez, ... eLife 8, e47060, 2019 | 42 | 2019 |
| Two-state dynamics of the SH3–SH2 tandem of Abl kinase and the allosteric role of the N-cap C Corbi-Verge, F Marinelli, A Zafra-Ruano, J Ruiz-Sanz, I Luque, ... Proceedings of the National Academy of Sciences 110 (36), E3372-E3380, 2013 | 42 | 2013 |
| Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case A Amadei, F Marinelli, M D’Abramo, M D’Alessandro, M Anselmi, ... The Journal of chemical physics 122 (12), 124506, 2005 | 37 | 2005 |
| Interpretation of HDX Data by Maximum-Entropy Reweighting of Simulated Structural Ensembles RT Bradshaw, F Marinelli, JD Faraldo-Gómez, LR Forrest Biophysical Journal, 2020 | 35 | 2020 |
Fabio Pietrucciassociate professor (maître de conférences, HDR), Sorbonne UniversitéVerificeret mail på sorbonne-universite.fr
