Alchemical Free-Energy Calculations of Watson–Crick and Hoogsteen Base Pairing Interconversion in DNA

por Geronimo, Inacrist, De Vivo, Marco
Publicado 2022

On the Role of Molecular Conformation of the 8-Oxoguanine Lesion in Damaged DNA Processing by Polymerases

por Geronimo, Inacrist, Vidossich, Pietro, De Vivo, Marco
Publicado 2023

Recruiting Mechanism and Functional Role of a Third Metal Ion in the Enzymatic Activity of 5′ Structure-Specific Nucleases

por Donati, Elisa, Genna, Vito, De Vivo, Marco
Publicado 2020

Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes?

por Marcia, Marco, Manigrasso, Jacopo, De Vivo, Marco
Publicado 2021

Smoothed Potential MD Simulations for Dissociation Kinetics of Etoposide To Unravel Isoform Specificity in Targeting Human Topoisomerase II

por Kuriappan, Jissy A., Osheroff, Neil, De Vivo, Marco
Publicado 2019

Second-Shell Basic Residues Expand the Two-Metal-Ion Architecture of DNA and RNA Processing Enzymes

por Genna, Vito, Colombo, Matteo, De Vivo, Marco, Marcia, Marco
Publicado 2018

Cooperative motion of a key positively charged residue and metal ions for DNA replication catalyzed by human DNA Polymerase-η

por Genna, Vito, Gaspari, Roberto, Dal Peraro, Matteo, De Vivo, Marco
Publicado 2016

The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition

por Palermo, Giulia, Favia, Angelo D., Convertino, Marino, De Vivo, Marco
Publicado 2015

Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

por La Sala, Giuseppina, Decherchi, Sergio, De Vivo, Marco, Rocchia, Walter
Publicado 2017

Cation-coupled chloride cotransporters: chemical insights and disease implications

por Portioli, Corinne, Ruiz Munevar, Manuel José, De Vivo, Marco, Cancedda, Laura
Publicado 2021

Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site

por Franco-Ulloa, Sebastian, La Sala, Giuseppina, Miscione, Gian Pietro, De Vivo, Marco
Publicado 2018

Association Mechanism of Peptide-Coated Metal Nanoparticles with Model Membranes: A Coarse-Grained Study

por Franco-Ulloa, Sebastian, Guarnieri, Daniela, Riccardi, Laura, Pompa, Pier Paolo, De Vivo, Marco
Publicado 2021

Quercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase

por Munafò, Federico, Donati, Elisa, Brindani, Nicoletta, Ottonello, Giuliana, Armirotti, Andrea, De Vivo, Marco
Publicado 2022

NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution

por Franco-Ulloa, Sebastian, Riccardi, Laura, Rimembrana, Federico, Grottin, Edwin, Pini, Mattia, De Vivo, Marco
Publicado 2023

Alchemical Free Energy Calculations to Investigate Protein–Protein Interactions: the Case of the CDC42/PAK1 Complex

por La Serra, Maria Antonietta, Vidossich, Pietro, Acquistapace, Isabella, Ganesan, Anand K., De Vivo, Marco
Publicado 2022

A Catalytic Mechanism for Cysteine N-Terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations

por Lodola, Alessio, Branduardi, Davide, De Vivo, Marco, Capoferri, Luigi, Mor, Marco, Piomelli, Daniele, Cavalli, Andrea
Publicado 2012

Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint

por Riccardi, Laura, Decherchi, Sergio, Rocchia, Walter, Zanoni, Giordano, Cavalli, Andrea, Mancin, Fabrizio, De Vivo, Marco
Publicado 2021

Structural basis for inhibition of the Cation-chloride cotransporter NKCC1 by the diuretic drug bumetanide

por Zhao, Yongxiang, Roy, Kasturi, Vidossich, Pietro, Cancedda, Laura, De Vivo, Marco, Forbush, Biff, Cao, Erhu
Publicado 2022

Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition

por Riccardi, Laura, Gabrielli, Luca, Sun, Xiaohuan, De Biasi, Federico, Rastrelli, Federico, Mancin, Fabrizio, De Vivo, Marco
Publicado 2017

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets

por Palermo, Giulia, Bauer, Inga, Campomanes, Pablo, Cavalli, Andrea, Armirotti, Andrea, Girotto, Stefania, Rothlisberger, Ursula, De Vivo, Marco
Publicado 2015