Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B
2010-01-01 Rodriguez Garcia, Alejandro; Oliva, Carolina; Gonzalez, Miguel
Binding affinity prediction of nanobody-protein complexes by scoring of molecular dynamics trajectories
2018-01-01 SOLER BASTIDA, Miguel Angel; Fortuna, Sara; De Marco, Ario; Laio, Alessandro
Chemical ordering in magic-size Ag-Pd nanoparticles
2014-01-01 Bochicchio, D.; Ferrando, R.; Novakovic, R.; Panizon, Emanuele; Rossi, G.
Dimers of polar chromophores in solution: role of excitonic interactions in one- and two-photon absorption properties
2011-01-01 F., Todescato; I., Fortunati; S., Carlotto; C., Ferrante; Grisanti, Luca; C., Sissa; A., Painelli; A., Colombo; C., Dragonetti; D., Roberto
Enhancing the Efficiency of Two-Photon Absorption by Metal Coordination
2009-01-01 Grisanti, Luca; C., Sissa; Terenziani, F.; A., Painelli; D., Roberto; F., Tessore; R., Ugo; S., Quici; I., Fortunati; E., Garbin; C., Ferrante; R., Bozio
A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands
2011-01-01 Piccinin, S.; Fabris, S.
Friction and adhesion mediated by supramolecular host–guest complexes
2016-01-01 Guerra, Roberto; Benassi, A.; Vanossi, Andrea; Ma, M.; Urbakh, M.
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
2011-01-01 LIU LI, Min; Laio, Alessandro; Michaelides, Angelos
Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH3NH3PbI3perovskites
2016-01-01 Filippetti, A.; Mattoni, A.; Caddeo, C.; Saba, M. I.; Delugas, Pietro Davide
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
2011-01-01 Carnimeo, Ivan; Biczysko, M; Bloino, J; Barone, V.
Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore
2014-01-01 Lapini, A.; Fabbrizzi, P.; Piccardo, M.; di Donato, M.; Lascialfari, L.; Foggi, P.; Cicchi, S.; Biczysko, M.; Carnimeo, Ivan; Santoro, Fabrizio; Cappelli, Chiara; Righini, R.
Unraveling the molecular mechanisms of color expression in anthocyanins
2019-01-01 Rusishvili, M.; Grisanti, L.; Laporte, S.; Micciarelli, M.; Rosa, M.; Robbins, R. J.; Collins, T.; Magistrato, A.; Baroni, S.
Which similarity measure is better for analyzing protein structures in a molecular dynamics trajectory?
2011-01-01 Cossio, Pilar; Laio, Alessandro; Pietrucci, Fabio
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