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Mostrati risultati da 21 a 40 di 161
Titolo Data di pubblicazione Autori File
Microscopic mechanism of antibiotics translocation through a porin 1-gen-2004 Laio, A. +
Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various mechanisms 1-gen-2004 Laio, A. +
Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite 1-gen-2004 Laio, A. +
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion 1-gen-2004 Laio, A. +
Correlations among hydrogen bonds in liquid water 1-gen-2004 Laio, A. +
Reconstructing the Density of States by History-Dependent Metadynamics 1-gen-2004 Micheletti, CristianLaio, Alessandro +
A variational definition of electrostatic potential derived charges 1-gen-2004 Laio, A. +
Flexible docking in solution using metadynamics 1-gen-2005 Gervasio, F. L.Laio, A. +
Ab initio simulations of Lewis-acid-catalyzed hydrosilylation of alkynes 1-gen-2005 Laio, A. +
Assessing the accuracy of metadynamics 1-gen-2005 Laio, Alessandro +
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints 1-gen-2005 Sulpizi, M.Laio, A. +
Anisotropy of Earth's D '' layer and stacking faults in the MgSiO3 post-perovskite phase 1-gen-2005 Laio, Alessandro +
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions 1-gen-2005 Laio, Alessandro +
An efficient real space multigrid OM/MM electrostatic coupling 1-gen-2005 Laio, A. +
Charge localization in DNA fibers 1-gen-2005 Laio, A. +
Protein folding with combined parallel tempering and metadynamics 1-gen-2006 Bussi, G.Laio, A. +
Equilibrium free energies from non-equilibrium metadynamics 1-gen-2006 Bussi, G.Laio, A. +
An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations 1-gen-2006 Laio, A. +
A comparative theoretical study of dipeptide solvation in water 1-gen-2006 Laio, A. +
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics 1-gen-2006 Laio, AlessandroMicheletti, Cristian +
Mostrati risultati da 21 a 40 di 161
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