Alessandro Laio

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michele parrinelloDepartment of ChemistryVerifisert e-postadresse på phys.chem.ethz.ch
Alex RodriguezUniversity of TriesteVerifisert e-postadresse på units.it
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerifisert e-postadresse på epfl.ch
Francesco Luigi GervasioProfessor of Pharmaceutical Sciences at University of Geneva & Professor of Chemistry UCLVerifisert e-postadresse på unige.ch
Fabio Pietrucciassociate professor (maître de conférences, HDR), Sorbonne UniversitéVerifisert e-postadresse på sorbonne-universite.fr
Erio TosattiTheoretical Condensed Matter PhysicistVerifisert e-postadresse på sissa.it
Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichVerifisert e-postadresse på cscs.ch
Pilar CossioFlatiron InstituteVerifisert e-postadresse på flatironinstitute.org
Giovanni BussiScuola Internazionale Superiore di Studi Avanzati, Trieste, ItalyVerifisert e-postadresse på sissa.it
Stefano pianaResearch Fellow, DE Shaw ResearchVerifisert e-postadresse på deshaw.com
Fabrizio MarinelliAssistant Professor (Promoted Associate Prof effective July 2025), Medical College of Wisconsin, USAVerifisert e-postadresse på mcw.edu
Xevi BiarnésAssociate Professor, IQS School of Engineering, Universitat Ramon LlullVerifisert e-postadresse på iqs.url.edu
marcella iannuzziUniversity of ZurichVerifisert e-postadresse på chem.uzh.ch
Cristian MichelettiSISSAVerifisert e-postadresse på sissa.it
Daniele GranataSpecialist Scientist at Molecular Modelling and Design (MMD) Department, Novo Nordisk, DenmarkVerifisert e-postadresse på novonordisk.com
Alessandra MagistratoResearch Director, CNR-IOM at SISSAVerifisert e-postadresse på sissa.it

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Alessandro Laio

SISSA

Verifisert e-postadresse på sissa.it - Startside

molecular dynamics atomistic simulations machine learning


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
Escaping free-energy minima A Laio, M Parrinello Proceedings of the national academy of sciences 99 (20), 12562-12566, 2002	6211	2002
Clustering by fast search and find of density peaks A Rodriguez, A Laio science 344 (6191), 1492-1496, 2014	5404	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	1841	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	952	2003
Predicting crystal structures: the Parrinello-Rahman method revisited R Martoňák, A Laio, M Parrinello Physical review letters 90 (7), 075503, 2003	882	2003
Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019	836	2019
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	792	2002
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	671	2006
A bias-exchange approach to protein folding S Piana, A Laio The journal of physical chemistry B 111 (17), 4553-4559, 2007	664	2007
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	645	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	623	2005
Using metadynamics to explore complex free-energy landscapes G Bussi, A Laio Nature Reviews Physics 2 (4), 200-212, 2020	597	2020
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	596	2006
Equilibrium free energies from nonequilibrium metadynamics G Bussi, A Laio, M Parrinello Physical review letters 96 (9), 090601, 2006	536	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	421	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	389	2017
Flexible docking in solution using metadynamics FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 127 (8), 2600-2607, 2005	358	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
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	324	2021
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	317	2005

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