Sfoglia per SSD
Enantioselective palladium-catalyzed hydrosilylation of styrene: Influence of electronic and steric effects on enantioselectivity and catalyst design via hybrid QM/MM molecular dynamics simulations
2006-01-01 Magistrato, A.; Togni, A.; Rothlisberger, U.
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations
2016-01-01 Sgrignani, Jacopo; Cavalli, Andrea; Colombo, Giorgio; Magistrato, Alessandra
Fighting cancer with transition metal complexes: from naked DNA to protein and chromatin targeting strategies
2016-01-01 Palermo, Giulia; Magistrato, Alessandra; Riedel, Tina; Von Erlach, Thibaud; A Davey, Curt; J Dyson, Paul; Rothlisberger, Ursula
Functionalized Fe‐Filled Multiwalled Carbon Nanotubes as Multifunctional Scaffolds for Magnetization of Cancer Cells’
2013-01-01 Marega, R.; De Leo, F.; Pineux, F.; Sgrignani, J.; Magistrato, A.; Naik, A. D.; Garcia, Y.; Flamant, L.; Michiels, C.; Bonifazi, D.
High pressure structure studies of three SrGeO3 polymorphs – Amorphization under pressure
2021-01-01 Kronbo, C. H.; Menescardi, F.; Ceresoli, D.; Bremholm, M.
High-Pressure, High-Temperature Studies of Phase Transitions in SrOsO3 - Discovery of a Post-Perovskite
2022-01-01 Kronbo, C. H.; Ehrenreich-Petersen, E.; Ottesen, M.; Menescardi, F.; Ceresoli, D.; Bremholm, M.
High-pressure, low-temperature studies of phase transitions in SrRuO3 – Absence of volume collapse
2020-01-01 Kronbo, C. H.; Jensen, L. R.; Menescardi, F.; Ceresoli, D.; Bremholm, M.
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations
2008-01-01 Vargiu, A. V.; Robertazzi, A.; Magistrato, A.; Ruggerone, P.; Carloni, P.
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.
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