Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation

por Finnerty, Justin John, Peyser, Alexander, Carloni, Paolo
Publicado 2015

Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

por Alfonso-Prieto, Mercedes, Navarini, Luciano, Carloni, Paolo
Publicado 2019

Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations

por Leone, Vanessa, Lattanzi, Gianluca, Molteni, Carla, Carloni, Paolo
Publicado 2009

On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions

por Marchese, Roberto, Grandori, Rita, Carloni, Paolo, Raugei, Simone
Publicado 2010

Advanced Computational Methods in Molecular Medicine

por Giorgetti, Alejandro, Ruggerone, Paolo, Pantano, Sergio, Carloni, Paolo
Publicado 2012

Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes

por Tarenzi, Thomas, Calandrini, Vania, Potestio, Raffaello, Carloni, Paolo
Publicado 2019

Coevolutionary data-based interaction networks approach highlighting key residues across protein families: The case of the G-protein coupled receptors

por Baldessari, Filippo, Capelli, Riccardo, Carloni, Paolo, Giorgetti, Alejandro
Publicado 2020

Molecular determinants of acrylamide neurotoxicity through covalent docking

por Mueller, Nicolas Pierre Friedrich, Carloni, Paolo, Alfonso-Prieto, Mercedes
Publicado 2023

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

por Vargiu, Attilio Vittorio, Ruggerone, Paolo, Magistrato, Alessandra, Carloni, Paolo
Publicado 2008

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions

por Sánchez-López, Carolina, Rossetti, Giulia, Quintanar, Liliana, Carloni, Paolo
Publicado 2018

Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding

por Berdnikova, Daria V., Carloni, Paolo, Krauß, Sybille, Rossetti, Giulia
Publicado 2021

Structural prediction of the interaction of the tumor suppressor p27(KIP1) with cyclin A/CDK2 identifies a novel catalytically relevant determinant

por Li, Jinyu, Vervoorts, Jörg, Carloni, Paolo, Rossetti, Giulia, Lüscher, Bernhard
Publicado 2017

Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study

por Paulikat, Mirko, Aranda, Juan, Ippoliti, Emiliano, Orozco, Modesto, Carloni, Paolo
Publicado 2022

HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods

por Quy, Vo Cam, Pantano, Sergio, Rossetti, Giulia, Giacca, Mauro, Carloni, Paolo
Publicado 2012

NMR Studies of Hetero-Association of Caffeine with di-O-Caffeoylquinic Acid Isomers in Aqueous Solution

por D’Amelio, Nicola, Papamokos, George, Dreyer, Jens, Carloni, Paolo, Navarini, Luciano
Publicado 2014

Structural heterogeneity of the μ-opioid receptor’s conformational ensemble in the apo state

por Sena, Diniz M., Cong, Xiaojing, Giorgetti, Alejandro, Kless, Achim, Carloni, Paolo
Publicado 2017

Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study

por (Lv), Wenping Lyu, Arnesano, Fabio, Carloni, Paolo, Natile, Giovanni, Rossetti, Giulia
Publicado 2018

Dual binding mode of “bitter sugars” to their human bitter taste receptor target

por Fierro, Fabrizio, Giorgetti, Alejandro, Carloni, Paolo, Meyerhof, Wolfgang, Alfonso-Prieto, Mercedes
Publicado 2019

Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes

por Schneider, Jakob, Ribeiro, Rui, Alfonso-Prieto, Mercedes, Carloni, Paolo, Giorgetti, Alejandro
Publicado 2020

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

por Leguèbe, Michael, Nguyen, Chuong, Capece, Luciana, Hoang, Zung, Giorgetti, Alejandro, Carloni, Paolo
Publicado 2012