• S Prestipino, A Laio, E Tosatti,
    Shape and area fluctuation effects on nucleation theory
     JOURNAL OF CHEMICAL PHYSICS, 140, 094501 (2014)

  • E Sarti, S Zamuner, P Cossio, A Laio, F Seno, A Trovato,
    BACHSCORE. A tool for evaluating efficiently and reliably the quality of large sets of protein structures
     COMPUTER PHYSICS COMMUNICATIONS, 184, 2860 (2013)

  • D Granata, C Camilloni, M Vendruscolo, A Laio,
    Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
     PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 110, 6817 (2013)

  • F Baftizadeh, F Pietrucci, X Biarnes, A Laio,
    Nucleation Process of a Fibril Precursor in the C-Terminal Segment of Amyloid-beta
     PHYSICAL REVIEW LETTERS, 110, 168103 (2013)

  • S Prestipino, A Laio, E Tosatti,
    A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation
     JOURNAL OF CHEMICAL PHYSICS, 138, 064508 (2013)

  • I Bisha, A Laio, A Magistrato, A Giorgetti, J Sgrignani,
    A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1240 (2013)

  • D Granata, FB Baghal, C Camilloni, M Vendruscolo, A Laio,
    Thermodynamics of an Intrinsically Disordered Protein by Atomistic Simulations
     BIOPHYSICAL JOURNAL, 104, 55A (2013)

  • RPH Enriquez, S Pavan, F Benedetti, A Tossi, A Savoini, F Berti, A Laio,
    Designing Short Peptides with High Affinity for Organic Molecules: A Combined Docking, Molecular Dynamics and Monte Carlo Approach
     BIOPHYSICAL JOURNAL, 104, 556A (2013)

  • XL Hu, S Piccinin, A Laio, S Fabris,
    Atomistic Structure of Cobalt-Phosphate Nanoparticles for Catalytic Water Oxidation
     ACS NANO, 6, 10497 (2012)

  • G Gobbo, A Laio, A Maleki, S Baroni,
    Absolute Transition Rates for Rare Events from Dynamical Decoupling of Reaction Variables
     PHYSICAL REVIEW LETTERS, 109, 150601 (2012)

  • Z Ghaemi, M Minozzi, P Carloni, A Laio,
    A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
     JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8714 (2012)

  • S Prestipino, A Laio, E Tosatti,
    Systematic Improvement of Classical Nucleation Theory
     PHYSICAL REVIEW LETTERS, 108, 225701 (2012)

  • P Cossio, D Granata, A Laio, F Seno, A Trovato,
    A simple and efficient statistical potential for scoring ensembles of protein structures
     SCIENTIFIC REPORTS, 2, 351 (2012)

  • RPH Enriquez, S Pavan, F Benedetti, A Tossi, A Savoini, F Berti, A Laio,
    Designing Short Peptides with High Affinity for Organic Molecules: A Combined Docking, Molecular Dynamics, And Monte Carlo Approach
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1121 (2012)

  • F Baftizadeh, X Biarnes, F Pietrucci, F Affinito, A Laio,
    Multidimensional View of Amyloid Fibril Nucleation in Atomistic Detail
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 3886 (2012)

  • X Biarnes, F Pietrucci, F Marinelli, A Laio,
    METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations
     COMPUTER PHYSICS COMMUNICATIONS, 183, 203 (2012)

  • Y Crespo, A Laio, GE Santoro, E Tosatti,
    Theory of the reentrant quantum rotational phase transition in high-pressure HD
     PHYSICAL REVIEW B, 84, 144119 (2011)

  • G Rossetti, P Cossio, A Laio, P Carloni,
    Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations
     FEBS LETTERS, 585, 3086 (2011)

  • L Cardamone, A Laio, V Torre, R Shahapure, A DeSimone,
    Cytoskeletal actin networks in motile cells are critically self-organized systems synchronized by mechanical interactions
     PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 108, 13978 (2011)

  • YT Zhai, A Laio, E Tosatti, XG Gong,
    Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 2535 (2011)

  • LM Liu, A Laio, A Michaelides,
    Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
     PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13162 (2011)

  • P Cossio, A Laio, F Pietrucci,
    Which similarity measure is better for analyzing protein structures in a molecular dynamics trajectory?
     PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 10421 (2011)

  • P Cossio, A Trovato, F Pietrucci, F Seno, A Maritan, A Laio,
    Exploring the Universe of Protein Structures beyond the Protein Data Bank
     PLOS COMPUTATIONAL BIOLOGY, 6, e1000957 (2010)

  • Y Crespo, F Marinelli, F Pietrucci, A Laio,
    Metadynamics convergence law in a multidimensional system
     PHYSICAL REVIEW E, 81, 055701 (2010)

  • R Shahapure, F Difato, A Laio, G Bisson, E Ercolini, L Amin, E Ferrari, V Torre,
    Force Generation in Lamellipodia Is a Probabilistic Process with Fast Growth and Retraction Events
     BIOPHYSICAL JOURNAL, 98, 979 (2010)

  • P Cossio, F Marinelli, A Laio, F Pietrucci,
    Optimizing the Performance of Bias-Exchange Metadynamics: Folding a 48-Residue LysM Domain Using a Coarse-Grained Model
     JOURNAL OF PHYSICAL CHEMISTRY B, 114, 3259 (2010)

  • F Marinelli, F Pietrucci, A Laio, S Piana,
    A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations
     PLOS COMPUTATIONAL BIOLOGY, 5, e1000452 (2009)

  • F Pietrucci, F Marinelli, P Carloni, A Laio,
    Substrate Binding Mechanism of HIV-1 Protease from Explicit-Solvent Atomistic Simulations
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 11811 (2009)

  • C Michel, A Laio, A Milet,
    Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2193 (2009)

  • F Pietrucci, A Laio,
    A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2197 (2009)

  • Y Crespo, A Laio, GE Santoro, E Tosatti,
    Calculating thermodynamics properties of quantum systems by a non-Markovian Monte Carlo procedure
     PHYSICAL REVIEW E, 80, 015702 (2009)

  • L Mones, P Kulhanek, I Simon, A Laio, M Fuxreiter,
    The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions
     JOURNAL OF PHYSICAL CHEMISTRY B, 113, 7867 (2009)

  • A Laio, FL Gervasio,
    Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
     REPORTS ON PROGRESS IN PHYSICS, 71, 126601 (2008)

  • S Piana, A Laio,
    Advillin Folding Takes Place on a Hypersurface of Small Dimensionality
     PHYSICAL REVIEW LETTERS, 101, 208101 (2008)

  • F Pietrucci, M Bernasconi, A Laio, M Parrinello,
    Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles
     PHYSICAL REVIEW B, 78, 094301 (2008)

  • C Micheletti, G Bussi, A Laio,
    Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations
     JOURNAL OF CHEMICAL PHYSICS, 129, 074105 (2008)

  • MC Colombo, J VandeVondele, Doorslaer, Van A Laio, L Guidoni, U Rothlisberger,
    Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study
     PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 70, 1084 (2008)

  • S Piana, A Laio, F Marinelli, Troys, Van D Bourry, C Ampe, JC Martins,
    Predicting the effect of a point mutation on a protein fold: The villin and advillin headpieces and their Pro62Ala mutants
     JOURNAL OF MOLECULAR BIOLOGY, 375, 460 (2008)

  • X Biarnes, A Ardevol, A Planas, C Rovira, A Laio, M Parrinello,
    The conformational free energy landscape of beta-D-glucopyranose. implications for substrate preactivation in beta-glucoside hydrolases
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 10686 (2007)

  • RE Bulo, D Donadio, A Laio, F Molnar, J Rieger, M Parrinello,
    "Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation
     MACROMOLECULES, 40, 3437 (2007)

  • S Piana, A Laio,
    A bias-exchange approach to protein folding
     JOURNAL OF PHYSICAL CHEMISTRY B, 111, 4553 (2007)

  • P Maurer, A Laio, HW Hugosson, MC Colombo, U Rothlisberger,
    Automated parametrization of biomolecular force fields from quantum mechanics/molecular mechanics (QM/MM) simulations through force matching
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 628 (2007)

  • C Michel, A Laio, F Mohamed, M Krack, M Parrinello, A Milet,
    Free energy ab initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes
     ORGANOMETALLICS, 26, 1241 (2007)

  • G Bussi, FL Gervasio, A Laio, M Parrinello,
    Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 13435 (2006)

  • UF Rohrig, A Laio, N Tantalo, M Parrinello, R Petronzio,
    Stability and structure of oligomers of the Alzheimer peptide A beta(16-22): From the dimer to the 32-mer
     BIOPHYSICAL JOURNAL, 91, 3217 (2006)

  • T Laino, F Mohamed, A Laio, M Parrinello,
    An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2, 1370 (2006)

  • JM Park, A Laio, M Iannuzzi, M Parrinello,
    Dissociation mechanism of acetic acid in water
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 11318 (2006)

  • F Zipoli, T Laino, A Laio, M Bernasconi, M Parrinello,
    A QUICKSTEP-based quantum mechanics molecular mechanics approach for silica
     JOURNAL OF CHEMICAL PHYSICS, 124, 154707 (2006)

  • G Bussi, A Laio, M Parrinello,
    Equilibrium free energies from nonequilibrium metadynamics
     PHYSICAL REVIEW LETTERS, 96, 090601 (2006)

  • P Raiteri, A Laio, FL Gervasio, C Micheletti, M Parrinello,
    Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics
     JOURNAL OF PHYSICAL CHEMISTRY B, 110, 3533 (2006)

  • HW Hugosson, A Laio, P Maurer, U Rothlisberger,
    A comparative theoretical study of dipeptide solvation in water
     JOURNAL OF COMPUTATIONAL CHEMISTRY, 27, 672 (2006)

  • M Sulpizi, U Rothlisberger, A Laio,
    Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
     JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 4, 985 (2005)

  • A Laio, C Micheletti,
    Are structural biases at protein termini a signature of vectorial folding?
     PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 62, 17 (2006)

  • AR Oganov, R Martonak, A Laio, P Raiteri, M Parrinello,
    Anisotropy of Earth's D '' layer and stacking faults in the MgSiO3 post-perovskite phase
     NATURE, 438, 1142 (2005)

  • T Laino, F Mohamed, A Laio, M Parrinello,
    An efficient real space multigrid OM/MM electrostatic coupling
     JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1, 1176 (2005)

  • F Zipoli, M Bernasconi, A Laio,
    Ab initio simulations of Lewis-acid-catalyzed hydrosilylation of alkynes
     CHEMPHYSCHEM, 6, 1772 (2005)

  • FL Gervasio, A Laio, M Parrinello, M Boero,
    Charge localization in DNA fibers
     PHYSICAL REVIEW LETTERS, 94, 158103 (2005)

  • B Ensing, A Laio, M Parrinello, ML Klein,
    A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
     JOURNAL OF PHYSICAL CHEMISTRY B, 109, 6676 (2005)

  • A Laio, A Rodriguez-Fortea, FL Gervasio, M Ceccarelli, M Parrinello,
    Assessing the accuracy of metadynamics
     JOURNAL OF PHYSICAL CHEMISTRY B, 109, 6714 (2005)

  • FL Gervasio, A Laio, M Parrinello,
    Flexible docking in solution using metadynamics
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 2600 (2005)

  • UF Rohrig, L Guidoni, A Laio, I Frank, U Rothlisberger,
    A molecular spring for vision
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 15328 (2004)

  • A Stirling, M Iannuzzi, A Laio, M Parrinello,
    Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various mechanisms
     CHEMPHYSCHEM, 5, 1558 (2004)

  • FL Gervasio, A Laio, M Iannuzzi, M Parrinello,
    Influence of DNA structure on the reactivity of the guanine radical cation
     CHEMISTRY-A EUROPEAN JOURNAL, 10, 4846 (2004)

  • C Ceriani, A Laio, E Fois, A Gamba, R Martonak, M Parrinello,
    Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite
     PHYSICAL REVIEW B, 70, 113403 (2004)

  • P Raiteri, A Laio, M Parrinello,
    Correlations among hydrogen bonds in liquid water
     PHYSICAL REVIEW LETTERS, 93, 087801 (2004)

  • B Ensing, A Laio, FL Gervasio, M Parrinello, ML Klein,
    A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion
     JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 9492 (2004)

  • M Ceccarelli, C Danelon, A Laio, M Parrinello,
    Microscopic mechanism of antibiotics translocation through a porin
     BIOPHYSICAL JOURNAL, 87, 58 (2004)

  • A Laio, FL Gervasio, J VandeVondele, M Sulpizi, U Rothlisberger,
    A variational definition of electrostatic potential derived charges
     JOURNAL OF PHYSICAL CHEMISTRY B, 108, 7963 (2004)

  • C Micheletti, A Laio, M Parrinello,
    Reconstructing the density of states by history-dependent metadynamics
     PHYSICAL REVIEW LETTERS, 92, 170601 (2004)

  • UF Rohrig, I Frank, J Hutter, A Laio, J VandeVondele, U Rothlisberger,
    QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
     CHEMPHYSCHEM, 4, 1177 (2003)

  • M Sulpizi, A Laio, J VandeVondele, A Cattaneo, U Rothlisberger, P Carloni,
    Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
     PROTEINS-STRUCTURE FUNCTION AND GENETICS, 52, 212 (2003)

  • M Iannuzzi, A Laio, M Parrinello,
    Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
     PHYSICAL REVIEW LETTERS, 90, 238302 (2003)

  • A Magistrato, WF DeGrado, A Laio, U Rothlisberger, J VandeVondele, ML Klein,
    Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations
     JOURNAL OF PHYSICAL CHEMISTRY B, 107, 4182 (2003)

  • R Martonak, A Laio, M Parrinello,
    Predicting crystal structures: The Parrinello-Rahman method revisited
     PHYSICAL REVIEW LETTERS, 90, 075503 (2003)

  • A Laio, M Parrinello,
    Escaping free-energy minima
     PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 99, 12562 (2002)

  • A Laio, J VandeVondele, U Rothlisberger,
    D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
     JOURNAL OF PHYSICAL CHEMISTRY B, 106, 7300 (2002)

  • A Laio, J VandeVondele, U Rothlisberger,
    A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
     JOURNAL OF CHEMICAL PHYSICS, 116, 6941 (2002)

  • MC Colombo, L Guidoni, A Laio, A Magistrato, P Maurer, S Piana, U Rohrig, K Spiegel, M Sulpizi, J VandeVondele, M Zumstein, U Rothlisberger,
    Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
     CHIMIA, 56, 13 (2002)

  • E Orlandini, F Seno, JR Banavar, A Laio, A Maritan,
    Deciphering the folding kinetics of transmembrane helical proteins
     PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 97, 14229 (2000)

  • A Laio, S Bernard, GL Chiarotti, S Scandolo, E Tosatti,
    Physics of iron at Earth's core conditions
     SCIENCE, 287, 1027 (2000)

  • A Laio, V Torre,
    Physical origin of selectivity in ionic channels of biological membranes
     BIOPHYSICAL JOURNAL, 76, 129 (1999)

  • A Laio, G Santoro, E Tosatti,
    Interacting hard-core bosons and surface preroughening
     PHYSICAL REVIEW B, 58, 13151 (1998)

  • G Santoro, A Laio, E Tosatti,
    Step-step interactions and correlations from 1D hard-core boson mapping
     SURFACE SCIENCE, 404, 880 (1998)

  • A Laio, G Rizzi, A Tartaglia,
    Quantum theory of frequency shifts of an electromagnetic wave interacting with a plasma
     PHYSICAL REVIEW E, 55, 7457 (1997)

  • G Santoro, A Laio, M Fabrizio, E Tosatti,
    Interacting hard-core bosons and surface physics
     SURFACE SCIENCE, 377, 514 (1997)

  • L Accardi, A Laio, YG Lu, G Rizzi,
    A third hypothesis on the origin of the redshift: Application to the Pioneer 6 data
     PHYSICS LETTERS A, 209, 277 (1995)