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Chemistry

D-Index
58
Citations
24464
World Ranking
10435
National Ranking
317

Overview

Alessandro Laio is affiliated with the International School for Advanced Studies in Italy. Their research spans multiple fields with a primary focus on biochemistry, genetics, and molecular biology, along with significant work in computer science.

They have contributed extensively to subfields including molecular biology, artificial intelligence, materials chemistry, statistical and nonlinear physics, and atomic and molecular physics and optics.

The main topics covered in their research include:

  • Protein Structure and Dynamics
  • Machine Learning in Materials Science
  • Theoretical and Computational Physics
  • Genomics and Phylogenetic Studies
  • Machine Learning in Bioinformatics
  • Spectroscopy and Quantum Chemical Studies
  • Computational Drug Discovery Methods

Notable recent publications by Alessandro Laio consist of the following works:

  • Using metadynamics to explore complex free-energy landscapes, 2020, Nature Reviews Physics
  • Unsupervised Learning Methods for Molecular Simulation Data, 2021, Chemical Reviews
  • Automatic topography of high-dimensional data sets by non-parametric density peak clustering, 2021, Information Sciences
  • Ranking the information content of distance measures, 2022, PNAS Nexus
  • Data segmentation based on the local intrinsic dimension, 2020, BOA (University of Milano-Bicocca)

Frequently collaborating with other researchers, Alessandro Laio has coauthored publications most often with:

  • Aldo Glielmo
  • Álex Rodríguez
  • Diego Doimo
  • Romina Wild
  • Vittorio Del Tatto

Their works have appeared predominantly in these publication venues:

  • arXiv (Cornell University)
  • Scientific Reports
  • Proceedings of the National Academy of Sciences
  • Physical Review Letters
  • PNAS Nexus

Best Publications

  • Escaping free-energy minima

    Alessandro Laio;Michele Parrinello

  • Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

    Alessandro Laio;Francesco L Gervasio

  • Promoting transparency and reproducibility in enhanced molecular simulations

    M. Bonomi;M. Bonomi;B. Giovanni;C. Camilloni;G.A. Tribello

  • Predicting crystal structures: the Parrinello-Rahman method revisited.

    R. Martoňák;A. Laio;Michele Parrinello

  • Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

    Marcella Iannuzzi;Alessandro Laio;Michele Parrinello

  • A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

    Alessandro Laio;Joost VandeVondele;Ursula Rothlisberger

  • Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.

    Paolo Raiteri;Alessandro Laio;Francesco Luigi Gervasio;Cristian Micheletti

  • A bias-exchange approach to protein folding

    Stefano Piana;Alessandro Laio

  • Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

    Jessica Nasica-Labouze;Phuong H. Nguyen;Fabio Sterpone;Olivia Berthoumieu

  • Assessing the accuracy of metadynamics.

    Alessandro Laio;Antonio Rodriguez-Fortea;Francesco Luigi Gervasio;Matteo Ceccarelli

  • Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics

    Giovanni Bussi;Francesco Luigi Gervasio;and Alessandro Laio;Michele Parrinello

  • Physics of iron at Earth's core conditions

    A. Laio;S. Bernard;G. L. Chiarotti;S. Scandolo;S. Scandolo

  • Unsupervised Learning Methods for Molecular Simulation Data.

    Aldo Glielmo;Brooke E. Husic;Alex Rodriguez;Cecilia Clementi

  • Flexible Docking in Solution Using Metadynamics

    Francesco Luigi Gervasio;and Alessandro Laio;Michele Parrinello

  • A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations

    Fabrizio Marinelli;Fabrizio Marinelli;Fabio Pietrucci;Alessandro Laio;Stefano Piana

  • A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

    Bernd Ensing;Alessandro Laio;Michele Parrinello;Michael L Klein

  • An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.

    Teodoro Laino;Fawzi Mohamed;and Alessandro Laio;Michele Parrinello

  • Anisotropy of Earth's D'' layer and stacking faults in the MgSiO3 post-perovskite phase.

    Artem R. Oganov;Roman Martonak;Alessandro Laio;Paolo Raiteri

  • The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases.

    Xevi Biarnés;Albert Ardèvol;Antoni Planas;Carme Rovira

  • D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

    Alessandro Laio;Joost VandeVondele;Ursula Rothlisberger

Frequent Co-Authors

Erio Tosatti
Erio Tosatti International School for Advanced Studies
Vincent Torre
Vincent Torre International School for Advanced Studies
Ursula Rothlisberger
Ursula Rothlisberger École Polytechnique Fédérale de Lausanne
Paolo Raiteri
Paolo Raiteri Curtin University
Francesco Luigi Gervasio
Francesco Luigi Gervasio University College London
Paolo Carloni
Paolo Carloni Forschungszentrum Jülich
Marcella Iannuzzi
Marcella Iannuzzi University of Zurich
Marco Bernasconi
Marco Bernasconi University of Milano-Bicocca

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