Sfoglia per Autore
Parameterization of novel anticancer drugs via a QM/MM force matching procedure and effect of drug-binding on DNA flexibility
2006-01-01 Spiege, K; Magistrato, A; Maurer, P; Ruggerone, P; Carloni, P; Rothlisberger, U; Reedijk, J; Klein, Ml
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.
INOR 531-Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from QM/MM molecular dynamics simulations
2006-01-01 Magistrato, Alessandra
Anthramycin-DNA binding explored by molecular simulations
2006-01-01 Vargiu, Av; Ruggerone, P; Magistrato, Alessandra; Carloni, P.
Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations
2006-01-01 Spiegel, K.; Magistrato, A.
Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations
2006-01-01 Magistrato, Alessandra; Ruggerone, P; Spiegel, K; Carloni, P; Reedijk, J.
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.
Azole-bridged diplatinum anticancer drugs: Escaping repair mechanism and avoiding cross-resistance by modulating DNA-flexibility
2007-01-01 Magistrato, Alessandra
Classical and quantum chemical studies of copper phenanthroline complexes binding the DNA
2007-01-01 Robertazzi, A; Magistrato, A; de Hoog, P; Redijk, J; Carloni, P
Interaction between the DNA model base 9-ethylguanine and a group of ruthenium polypyridyl complexes: Kinetics and conformational temperature dependence
2007-01-01 Corral, E; Hotze, Acg; Magistrato, Alessandra; Reedijk, J.
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.
Understanding anticancer Drug-DNA interactions via molecular dynamics simulations
2007-01-01 Ruggerone, P; Carloni, P; Magistrato, A; Vargiu, Av
Density functional theory studies on copper phenanthroline complexes
2007-01-01 Robertazzi, A.; Magistrato, A.; de Hoog, P.; Carloni, P.; Reedijk, J.
Huntigton disease: Cooperative hydrogen bonding in polyQ aggregates
2007-01-01 Rossetti, G; Magistrato, A; Pastore, A; Carloni, P
Azole-Bridged Diplatinum Anticancer Compounds. Modulating DNA Flexibility to Escape Repair Mechanism and Avoid Cross Resistance
2007-01-01 Spiegel, K.; Magistrato, A.; Carloni, P.; Reedijk, J.; Klein, M. L.
Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects
2007-01-01 Magistrato, Alessandra; Robertazzi, A; Carloni, P.
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.
Dissociation of minor groove binders from DNA: insights from metadynamics simulations
2008-01-01 Vargiu, A. V.; Ruggerone, P; Magistrato, Alessandra; Carloni, P.
Sliding of alkylating anticancer drugs along the minor groove of DNA: New insights on sequence selectivity
2008-01-01 Vargiu, A. V.; Ruggerone, P.; Magistrato, A.; Carloni, P.
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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