• 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)