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Journal of Chemical Theory and Computation|September 1, 2023
Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-FriendlinessPaolo Conflitti, Stefano Raniolo, Vittorio LimongelliChem|April 7, 2025
Minute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A<sub>2A</sub> receptor activation mechanismVincenzo Maria D'Amore, Paolo Conflitti, Luciana Marinelli, et al.Nature Communications|October 13, 2023
Structural basis of dimerization of chemokine receptors CCR5 and CXCR4Daniele Di Marino, Paolo Conflitti, Stefano Motta, et al.Soft Matter|November 9, 2020
Aggregation propensity of therapeutic fibrin-homing pentapeptides: insights from experiments and molecular dynamics simulationsDavid Zanuy, Anna Puiggalí-Jou, Paolo Conflitti, et al.Journal of Computational Chemistry|December 5, 2025
QM/MM Free Energy Calculations of IRE1 Reveal a Unique Protonation State of the Catalytic Lys599Antonio Carlesso, Paolo Conflitti, Sayyed Jalil Mahdizadeh, et al.Molecules (Basel, Switzerland)|July 25, 2017
Molecular Dynamics Simulations of the Host Defense Peptide Temporin L and Its Q3K Derivative: An Atomic Level View from Aggregation in Water to Bilayer PerturbationAndrea Farrotti, Paolo Conflitti, Saurabh Srivastava, et al.Molecules (Basel, Switzerland)|March 12, 2017
The Influence of pH on the Scleroglucan and Scleroglucan/Borax SystemsClaudia Mazzuca, Gianfranco Bocchinfuso, Antonio Palleschi, et al.Nature Communications|July 26, 2020
Protein-ligand binding with the coarse-grained Martini modelPaulo C T Souza, Sebastian Thallmair, Paolo Conflitti, et al.Journal of Peptide Science : an Official Publication of the European Peptide Society|May 22, 2014
Aggregation propensity of Aib homo-peptides of different length: an insight from molecular dynamics simulationsGianfranco Bocchinfuso, Paolo Conflitti, Stefano Raniolo, et al.Advanced Healthcare Materials|September 26, 2017
Enhanced EGFR Targeting Activity of Plasmonic Nanostructures with Engineered GE11 PeptideFrancesca Biscaglia, Senthilkumar Rajendran, Paolo Conflitti, et al.Pageof 2