Alessandro Laio

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michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
Alex RodriguezUniversity of TriesteVerified email at units.it
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
Francesco Luigi GervasioProfessor of Pharmaceutical Sciences at University of Geneva & Professor of Chemistry UCLVerified email at unige.ch
Fabio Pietrucciassociate professor (maître de conférences, HDR), Sorbonne UniversitéVerified email at sorbonne-universite.fr
Erio TosattiTheoretical Condensed Matter PhysicistVerified email at sissa.it
Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichVerified email at cscs.ch
Pilar CossioFlatiron InstituteVerified email at flatironinstitute.org
Giovanni BussiScuola Internazionale Superiore di Studi Avanzati, Trieste, ItalyVerified email at sissa.it
Stefano pianaResearch Fellow, DE Shaw ResearchVerified email at deshaw.com
Fabrizio MarinelliAssistant Professor (Promoted Associate Prof effective July 2025), Medical College of Wisconsin, USAVerified email at mcw.edu
Xevi BiarnésAssociate Professor, IQS School of Engineering, Universitat Ramon LlullVerified email at iqs.url.edu
marcella iannuzziUniversity of ZurichVerified email at chem.uzh.ch
Cristian MichelettiSISSAVerified email at sissa.it
Daniele GranataSpecialist Scientist at Molecular Modelling and Design (MMD) Department, Novo Nordisk, DenmarkVerified email at novonordisk.com
Alessandra MagistratoResearch Director, CNR-IOM at SISSAVerified email at sissa.it

Alessandro Laio

SISSA

Verified email at sissa.it - Homepage

molecular dynamics atomistic simulations machine learning


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Escaping free-energy minima A Laio, M Parrinello Proceedings of the national academy of sciences 99 (20), 12562-12566, 2002	6097	2002
Clustering by fast search and find of density peaks A Rodriguez, A Laio science 344 (6191), 1492-1496, 2014	5237	2014
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science A Laio, FL Gervasio Reports on Progress in Physics 71 (12), 126601, 2008	1811	2008
Efficient Exploration of Reactive Potential Energy Surfaces<? format?> Using Car-Parrinello Molecular Dynamics M Iannuzzi, A Laio, M Parrinello Physical review letters 90 (23), 238302, 2003	944	2003
Predicting crystal structures: the Parrinello-Rahman method revisited R Martoňák, A Laio, M Parrinello Physical review letters 90 (7), 075503, 2003	852	2003
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations A Laio, J VandeVondele, U Rothlisberger The Journal of chemical physics 116 (16), 6941-6947, 2002	789	2002
Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019	772	2019
A bias-exchange approach to protein folding S Piana, A Laio The journal of physical chemistry B 111 (17), 4553-4559, 2007	658	2007
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics P Raiteri, A Laio, FL Gervasio, C Micheletti, M Parrinello The journal of physical chemistry B 110 (8), 3533-3539, 2006	657	2006
Amyloid β protein and Alzheimer’s disease: When computer simulations complement experimental studies J Nasica-Labouze, PH Nguyen, F Sterpone, O Berthoumieu, NV Buchete, ... Chemical reviews 115 (9), 3518-3563, 2015	632	2015
Assessing the accuracy of metadynamics A Laio, A Rodriguez-Fortea, FL Gervasio, M Ceccarelli, M Parrinello The journal of physical chemistry B 109 (14), 6714-6721, 2005	615	2005
Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics G Bussi, FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 128 (41), 13435-13441, 2006	591	2006
Using metadynamics to explore complex free-energy landscapes G Bussi, A Laio Nature Reviews Physics 2 (4), 200-212, 2020	554	2020
Equilibrium free energies from nonequilibrium metadynamics G Bussi, A Laio, M Parrinello Physical review letters 96 (9), 090601, 2006	531	2006
Physics of iron at Earth's core conditions A Laio, S Bernard, GL Chiarotti, S Scandolo, E Tosatti Science 287 (5455), 1027-1030, 2000	417	2000
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	360	2017
Flexible docking in solution using metadynamics FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 127 (8), 2600-2607, 2005	351	2005
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
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions B Ensing, A Laio, M Parrinello, ML Klein The journal of physical chemistry B 109 (14), 6676-6687, 2005	312	2005
An efficient real space multigrid QM/MM electrostatic coupling T Laino, F Mohamed, A Laio, M Parrinello Journal of Chemical Theory and Computation 1 (6), 1176-1184, 2005	295	2005

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