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Journal of Chemical Information and Modeling|January 11, 2012
Insights into the conformational switching mechanism of the human vascular endothelial growth factor receptor type 2 kinase domainMatteo Chioccioli, Simone Marsili, Claudia Bonaccini, et al.The Journal of Chemical Physics|March 4, 2005
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transferRiccardo Chelli, Marco Pagliai, Piero Procacci, et al.Chemical Communications (Cambridge, England)|July 8, 2020
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulationsPiero Procacci, Marina Macchiagodena, Marco Pagliai, et al.Journal of Chemical Theory and Computation|August 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge ApproachesMatteo Orlandi, Yiqi Geng, Marina Macchiagodena, et al.The Journal of Physical Chemistry. B|July 21, 2006
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculationsSimone Marsili, Alessandro Barducci, Riccardo Chelli, et al.ACS Omega|July 9, 2020
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-ProteinsMarina Macchiagodena, Marco Pagliai, Claudia Andreini, et al.The Journal of Chemical Physics|December 3, 2005
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systemsRiccardo Chelli, Alessandro Barducci, Luca Bellucci, et al.Journal of Computational Chemistry|October 14, 2009
ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic levelSimone Marsili, Giorgio Federico Signorini, Riccardo Chelli, et al.The Journal of Chemical Physics|November 10, 2006
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostatPiero Procacci, Simone Marsili, Alessandro Barducci, et al.Clinical and Experimental Rheumatology|November 29, 2021
One year in review 2021: axial spondyloarthritisChiara Cardelli, Sara Monti, Riccardo Terenzi, et al.Pageof 13