Sfoglia per SSD
Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations
2006-01-01 Spiegel, K.; Magistrato, A.
The molecular mechanism of secondary sodium symporters elucidated through the lens of the computational microscope
2016-01-01 Bisha, Ina; Magistrato, Alessandra
An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era
2017-01-01 Spinello, Angelo; Magistrato, Alessandra
Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila
2007-01-01 Simona, F.; Magistrato, A.; Vera, D. M. A.; Garau, G.; Vila, A. J.; Carloni, P.
QM/MM MD simulations on the enzymatic pathway of the human flap endonuclease (hFEN1) elucidate common cleavage pathways to RNase H enzymes
2015-01-01 J., Sgrignani; Magistrato, Alessandra
QM/MM molecular dynamics studies of metal binding proteins
2014-01-01 Vidossich, Pietro; Magistrato, Alessandra
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
2006-01-01 Cascella, M.; Magistrato, A.; Tavernelli, I.; Carloni, P.; Rothlisberger, U.
Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods
2008-01-01 Otyepka, M.; Banáš, P.; Magistrato, A.; Carloni, P.; Damborský, J.
Serpin inhibitors for the treatment of prion and prion-like diseases
2018-04-30 Legname, G.; Vanni, S.; Carloni, P.; De Vivo, M.
Single or multiple access channels to the CYP450s active site? An answer from free energy simulations of the human aromatase enzyme
2017-01-01 Magistrato, A.; Sgrignani, J.; Krause, R.; Cavalli, A
The Structural Role of Mg2+ Ions in a Class I RNA Polymerase Ribozyme. A Molecular Simulation Study
2012-01-01 Sgrignani, J; Magistrato, Alessandra
Structural, dynamical and catalytic interplay between Mg2+ ions and RNA. Vices and virtues of atomistic simulations
2016-01-01 Casalino, L.; Magistrato, A.
Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives
2009-01-01 Sooambar, C.; Troiani, V.; Bruno, C.; Marcaccio, M.; Paolucci, F.; Listorti, A.; Belbakra, A.; Armaroli, N.; Magistrato, A.; De Zorzi, R.; Geremia, S.; Bonifazi, D.
Theoretical studies of the reductive C-S bond cleavage in complexes of the form [M(9S3)(2)](2+) (M = Re, Tc, and Ru; 9S3=1,4,7-trithiacyclononane)
2004-01-01 Maurer, P.; Magistrato, A.; Rothlisberger, U.
Unifying view of mechanical and functional hotspots across class A GPCRs
2017-01-01 Ponzoni, Luca; Rossetti, G.; Maggi, L.; Giorgetti, Alejandro; Carloni, Paolo; Micheletti, Cristian
Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns
2016-01-01 Casalino, L.; Palermo, G.; Rothlisberger, U.; Magistrato, A.
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