Cavalli A.; Buonfiglio R.; Ianni C.; Masetti M.; Ceccarini L.; Caves R.; Chang M.W.; Mitcheson J.S.; Roberti M.; Recanatini M., Computational design and discovery of "minimally structured" hERG blockers., «JOURNAL OF MEDICINAL CHEMISTRY», 2012, 55, pp. 4010 - 4014 [articolo]
Rocchia W.; Masetti M.; Cavalli A., Enhanced sampling methods in drug design, in: Physico-Chemical and Computational Approaches to Drug Discovery, CAMBRIDGE, RSC Publishing, 2012, pp. 273 - 301 [capitolo di libro]
Ceccarini L.; Masetti M.; Cavalli A.; Recanatini M., Ion Conduction through the hERG Potassium Channel, «PLOS ONE», 2012, 7, pp. e49017 - e49027 [articolo]
Vummaleti S.V.C.; Branduardi D.; Masetti M.; De Vivo M.; Motterlini R.; Cavalli A., Theoretical Insights into the Mechanism of Carbon Monoxide (CO) Release
from CO-Releasing Molecules, «CHEMISTRY-A EUROPEAN JOURNAL», 2012, 18, pp. 9267 - 9275 [articolo]
Palermo G.; Branduardi D.; Masetti M.; Lodola A.; Mor M.; Piomelli D.; Cavalli A.; De Vivo M., Covalent Inhibitors of Fatty Acid Amide Hydrolase: A Rationale for the Activity of Piperidine and Piperazine Aryl Ureas, «JOURNAL OF MEDICINAL CHEMISTRY», 2011, 54, pp. 6612 - 6623 [articolo]
Patel J.S.; Branduardi D.; Masetti M.; Rocchia W.; Cavalli A., Insights into Ligand-Protein Binding from Local Mechanical Response, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2011, 7, pp. 3368 - 3378 [articolo]
Favia A.D.; Masetti M.; Recanatini M.; Cavalli A., Substrate Binding Process and Mechanistic Functioning
of Type 1 11beta-Hydroxysteroid Dehydrogenase from
Enhanced Sampling Methods, «PLOS ONE», 2011, 6, pp. e25375 - e25375 [articolo]
Masetti M.; Cavalli A.; Recanatini M.; Gervasio F. L., Exploring complex protein-ligand recognition mechanisms with coarse metadynamics, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2009, 113, pp. 4807 - 4816 [articolo]
Recanatini M.; Cavalli A.; Masetti M., Modeling hERG and its interactions with drugs: recent advances in light of current potassium channel simulations, «CHEMMEDCHEM», 2008, 3(4), pp. 523 - 535 [articolo]
Masetti M.; Cavalli A.; Recanatini M., Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2008, 29, pp. 795 - 808 [articolo]
R. Amorati; A. Cavalli; M. G. Fumo; M. Masetti; S. Menichetti; C. Pagliuca; G.F. Pedulli; C. Viglianisi, Kinetic and Thermochemical Study of the Antioxidant Activity of Sulfur-
Containing Analogues of Vitamin E, «CHEMISTRY-A EUROPEAN JOURNAL», 2007, 13, pp. 8223 - 8230 [articolo]
Cavalli A.; Masetti M.; Recanatini M.; Prandi C.; Guarna A.; Occhiato E.G., Density Functional Studies on the Nazarov Reaction Involving Cyclic Systems., «CHEMISTRY-A EUROPEAN JOURNAL», 2006, 12, pp. 2836 - 2845 [articolo]
Favia A. D.; Cavalli A.; Masetti M.; Carotti A.; Recanatini M., Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes., «PROTEINS», 2006, 62, pp. 1074 - 1087 [articolo]
Recanatini M.; Cavalli A.; Masetti M., In silico modelling--pharmacophores and hERG channel models, in: The hERG cardiac potassium channel: structure, function and long QT syndrome, Chichester, UK, John Wiley and Sons Ltd, 2005, pp. 171 - 181 (NOVARTIS FOUNDATION SYMPOSIUM) [capitolo di libro]
RECANATINI M.; POLUZZI E.; MASETTI M.; CAVALLI A.; DE PONTI F., QT prolongation through hERG K(+) channel blockade: Current knowledge and strategies for the early prediction during drug development, «MEDICINAL RESEARCH REVIEWS», 2005, 25, pp. 133 - 166 [articolo]
