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Biopolymers|June 16, 2010
Conformational structure of the MOG-derived peptide 101-108 in solutionCarlo Guardiani, Simone Marsili, Stefania Marchetti, et al.The Journal of Physical Chemistry. B|April 24, 2012
Conformational landscape of N-glycosylated peptides detecting autoantibodies in multiple sclerosis, revealed by Hamiltonian replica exchangeCarlo Guardiani, Giorgio F Signorini, Roberto Livi, et al.The Journal of Organic Chemistry|March 6, 2013
Regioselective electrophilic access to naphtho[1,2-b:8,7-b']- and -[1,2-b:5,6-b']dithiophenesCaterina Viglianisi, Lucia Becucci, Cristina Faggi, et al.The Journal of Physical Chemistry. B|April 20, 2019
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with ConcentrationMarco Pagliai, Giada Funghi, Dario Vassetti, et al.Journal of Chemical Theory and Computation|October 22, 2020
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main ProteaseMarina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, et al.Journal of Chemical Theory and Computation|October 11, 2017
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical FrameworkEdoardo Giovannelli, Piero Procacci, Gianni Cardini, et al.Physical Chemistry Chemical Physics : PCCP|October 4, 2013
Chemical-physical analysis of a tartrate model compound for TACE inhibitionMartina Banchelli, Carlo Guardiani, Eleonora Tenori, et al.The Journal of Physical Chemistry. A|November 17, 2022
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering StudyMarina Macchiagodena, Gavino Bassu, Irene Vettori, et al.Journal of Chemical Theory and Computation|November 19, 2015
Efficient nonequilibrium method for binding free energy calculations in molecular dynamics simulationsRobert B Sandberg, Martina Banchelli, Carlo Guardiani, et al.Journal of the American Chemical Society|February 24, 2006
Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfoldingAlessandro Barducci, Riccardo Chelli, Piero Procacci, et al.Pageof 13