QM/MM Molecular Dynamics Studies of Metal Binding Proteins

מאת Vidossich, Pietro, Magistrato, Alessandra
יצא לאור 2014

Unraveling the Molecular Mechanism of Pre-mRNA Splicing From Multi-Scale Simulations

מאת Casalino, Lorenzo, Magistrato, Alessandra
הוצא לאור ב Front Mol Biosci (2019)

Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

מאת Sgrignani, Jacopo, Franco, Duvan, Magistrato, Alessandra
הוצא לאור ב Molecules (2011)

Metadynamics Simulations Reveal a Na(+) Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT

מאת Bisha, Ina, Rodriguez, Alex, Laio, Alessandro, Magistrato, Alessandra
הוצא לאור ב PLoS Comput Biol (2014)

Copper trafficking in eukaryotic systems: current knowledge from experimental and computational efforts

מאת Magistrato, Alessandra, Pavlin, Matic, Qasem, Zena, Ruthstein, Sharon
הוצא לאור ב Curr Opin Struct Biol (2019)

Frontiers of metal-coordinating drug design

מאת Palermo, Giulia, Spinello, Angelo, Saha, Aakash, Magistrato, Alessandra
הוצא לאור ב Expert Opin Drug Discov (2020)

Sliding of Alkylating Anticancer Drugs along the Minor Groove of DNA: New Insights on Sequence Selectivity

מאת Vargiu, Attilio V., Ruggerone, Paolo, Magistrato, Alessandra, Carloni, Paolo
יצא לאור 2008

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

מאת Vargiu, Attilio Vittorio, Ruggerone, Paolo, Magistrato, Alessandra, Carloni, Paolo
יצא לאור 2008

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa

מאת Cascella, Michele, Magistrato, Alessandra, Tavernelli, Ivano, Carloni, Paolo, Rothlisberger, Ursula
יצא לאור 2006

All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome

מאת Casalino, Lorenzo, Palermo, Giulia, Spinello, Angelo, Rothlisberger, Ursula, Magistrato, Alessandra
הוצא לאור ב Proc Natl Acad Sci U S A (2018)

How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways?

מאת Spinello, Angelo, Vecile, Elena, Abbate, Antonio, Dobrina, Aldo, Magistrato, Alessandra
הוצא לאור ב J Chem Inf Model (2019)

Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations

מאת Palermo, Giulia, Casalino, Lorenzo, Magistrato, Alessandra, Andrew McCammon, J.
הוצא לאור ב J Struct Biol (2019)

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

מאת Saltalamacchia, Andrea, Casalino, Lorenzo, Borišek, Jure, Batista, Victor S., Rivalta, Ivan, Magistrato, Alessandra
הוצא לאור ב J Am Chem Soc (2020)

Common Mechanistic Features among Metallo-β-lactamases: A COMPUTATIONAL STUDY OF AEROMONAS HYDROPHILA CphA ENZYME

מאת Simona, Fabio, Magistrato, Alessandra, Dal Peraro, Matteo, Cavalli, Andrea, Vila, Alejandro J., Carloni, Paolo
יצא לאור 2009

Structural, Thermodynamic, and Kinetic Traits of Antiestrogen-Compounds Selectively Targeting the Y537S Mutant Estrogen Receptor α Transcriptional Activity in Breast Cancer Cell Li...

מאת Pavlin, Matic, Gelsomino, Luca, Barone, Ines, Spinello, Angelo, Catalano, Stefania, Andò, Sebastiano, Magistrato, Alessandra
הוצא לאור ב Front Chem (2019)

Disclosing the Impact of Carcinogenic SF3b Mutations on Pre-mRNA Recognition Via All-Atom Simulations

מאת Borišek, Jure, Saltalamacchia, Andrea, Gallì, Anna, Palermo, Giulia, Molteni, Elisabetta, Malcovati, Luca, Magistrato, Alessandra
הוצא לאור ב Biomolecules (2019)

Targeting Orthosteric and Allosteric Pockets of Aromatase via Dual-Mode Novel Azole Inhibitors

מאת Caciolla, Jessica, Spinello, Angelo, Martini, Silvia, Bisi, Alessandra, Zaffaroni, Nadia, Gobbi, Silvia, Magistrato, Alessandra
הוצא לאור ב ACS Med Chem Lett (2020)

Unraveling the Impact of Cysteine-to-Serine Mutations on the Structural and Functional Properties of Cu(I)-Binding Proteins

מאת Pavlin, Matic, Qasem, Zena, Sameach, Hila, Gevorkyan-Airapetov, Lada, Ritacco, Ida, Ruthstein, Sharon, Magistrato, Alessandra
הוצא לאור ב Int J Mol Sci (2019)

A Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers

מאת Pavlin, Matic, Spinello, Angelo, Pennati, Marzia, Zaffaroni, Nadia, Gobbi, Silvia, Bisi, Alessandra, Colombo, Giorgio, Magistrato, Alessandra
הוצא לאור ב Sci Rep (2018)

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

מאת Palermo, Giulia, Magistrato, Alessandra, Riedel, Tina, von Erlach, Thibaud, Davey, Curt A., Dyson, Paul J., Rothlisberger, Ursula
הוצא לאור ב ChemMedChem (2015)