Sfoglia per SSD Settore CHIM/03 - Chimica Generale e Inorganica
Anthrax Lethal Factor Investigated by Molecular Simulations
2008-01-01 Hong, R.; Magistrato, A.; Carloni, P.
Development of Site-Specific Mg2+–RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations
2017-01-01 Casalino, Lorenzo; Palermo, Giulia; Abdurakhmonova, Nodira; Rothlisberger, Ursula; Magistrato, Alessandra
Direct in silico visualization of ligands channelling through proteins: The next-generation frontier of computational biology
2017-01-01 Magistrato, Alessandra
Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras
2013-01-01 Cong, X; Bongarzone, S; Giachin, Gabriele; Rossetti, G; Carloni, Paolo; Legname, Giuseppe
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.
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