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Titolo Data di pubblicazione Autori File
Development of Site-Specific Mg2+–RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations 1-gen-2017 Lorenzo CasalinoAlessandra Magistrato +
Direct in silico visualization of ligands channelling through proteins: The next-generation frontier of computational biology 1-gen-2017 Alessandra Magistrato
Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras 1-gen-2013 Giachin, GabrieleCarloni, PaoloLegname, 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 1-gen-2006 Magistrato, A. +
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations 1-gen-2016 Colombo GiorgioMagistrato Alessandra +
Fighting cancer with transition metal complexes: from naked DNA to protein and chromatin targeting strategies 1-gen-2016 Alessandra Magistrato +
Functionalized Fe‐Filled Multiwalled Carbon Nanotubes as Multifunctional Scaffolds for Magnetization of Cancer Cells’ 1-gen-2013 Magistrato, A. +
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations 1-gen-2008 Magistrato, A.Carloni, P. +
Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations 1-gen-2006 Magistrato, A. +
The molecular mechanism of secondary sodium symporters elucidated through the lens of the computational microscope 1-gen-2016 Ina BishaAlessandra Magistrato
An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era 1-gen-2017 Alessandra Magistrato +
Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila 1-gen-2007 Simona, F.Magistrato, A.Carloni, P. +
QM/MM MD simulations on the enzymatic pathway of the human flap endonuclease (hFEN1) elucidate common cleavage pathways to RNase H enzymes 1-gen-2015 MAGISTRATO, ALESSANDRA +
QM/MM molecular dynamics studies of metal binding proteins 1-gen-2014 Alessandra Magistrato +
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa 1-gen-2006 Magistrato, A.Carloni, P. +
Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods 1-gen-2008 Magistrato, A.Carloni, P. +
Serpin inhibitors for the treatment of prion and prion-like diseases 30-apr-2018 Legname, G.Vanni, S.Carloni, P. +
Single or multiple access channels to the CYP450s active site? An answer from free energy simulations of the human aromatase enzyme 1-gen-2017 Magistrato, A. +
The Structural Role of Mg2+ Ions in a Class I RNA Polymerase Ribozyme. A Molecular Simulation Study 1-gen-2012 MAGISTRATO, ALESSANDRA +
Structural, dynamical and catalytic interplay between Mg2+ ions and RNA. Vices and virtues of atomistic simulations 1-gen-2016 Casalino, L.Magistrato, A.
Mostrati risultati da 2 a 21 di 25
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