MAFFUCCI, IRENE
MAFFUCCI, IRENE
Dipartimento di Scienze Farmaceutiche
Fluoro-Aryl Substituted α,β2,3-Peptides in the Development of Foldameric Antiparallel β-Sheets: A Conformational Study
2019 R. Bucci, A. Contini, F. Clerici, E.M. Beccalli, Fernandoformaggio, I. Maffucci, S. Pellegrino, M.L. Gelmi
An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings
2018 I. Maffucci, X. Hu, V. Fumagalli, A. Contini
Automatization of the Nwat-MMGBSA method to rescore docking results in medium-throughput virtual screening applications
2017 I. Maffucci, X. Hu, V. Fumagalli, A. Contini
A tendril perversion in a helical oligomer : trapping and characterizing a mobile screw-sense reversal
2017 M. Tomsett, I. Maffucci, B.A.F. Le Bailly, L. Byrne, S.M. Bijvoets, M.G. Lizio, J. Raftery, C.P. Butts, S.J. Webb, A. Contini, J. Clayden
An updated test of AMBER force fields and implicit solvent models in predicting the secondary structure of helical, beta-hairpin, and intrinsically disordered peptides
2016 I. Maffucci, A. Contini
Behind the helix stabilization and screw sense preferences of chiral Cα-tetrasubstituted α-amino acids
2016 I. Maffucci, A. Contini
Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts
2016 S. Staniland, R.W. Adams, J.J.W. Mcdouall, I. Maffucci, A. Contini, D.M. Grainger, N.J. Turner, J. Clayden
Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method
2016 I. Maffucci, A. Contini
Use of Chiral Cα-Tetrasubstituted Amino Acids For Stabilizing The Geometry and Screw Sense of Helical Secondary Structures.
2015 I. Maffucci, S. Pellegrino, A. Contini
OPTIMIZATION AND APPLICATION OF COMPUTATIONAL METHODS FOR THE DESIGN OF PROTEIN-PROTEIN INTERACTIONS MODULATORS
2015 I. Maffucci
Model peptides containing the 3-sulfanylnorbornene amino acid, a conformationally constrained cysteine analogue effective inducer of 3(10)-helix secondary structures
2015 A. Ruffoni, A. Contini, R. Soave, L. Lo Presti, I. Esposto, I. Maffucci, D. Nava, S. Pellegrino, M.L. Gelmi, F. Clerici
A semiautomated Nwat-MM-GBSA workflow for fast and accurate predictions of relative binding free energies
2015 I. Maffucci, A. Contini
Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
2015 I. Maffucci, A. Contini
Mechanism of stabilization of helix secondary structure by constrained Cα-tetrasubstituted alpha-amino acids
2015 I. Maffucci, S. Pellegrino, J. Clayden, A. Contini
Origin of Helical Screw Sense Selectivity Induced by Chiral Constrained Cα-Tetrasubstituted α-Amino Acids in Aib-based Peptides
2015 I. Maffucci, J. Clayden, A. Contini
2-Amino-3-(phenylsulfanyl)norbornane-2-carboxylate : an Appealing Scaffold for the Design of Rac1-Tiam1 Protein-Protein Interaction Inhibitors
2014 A. Ruffoni, N. Ferri, S.K. Bernini, C. Ricci, A. Corsini, I. Maffucci, F. Clerici, A. Contini
Improving the reliability of MM-PBSA and MM-GBSA binding energy predictions by explicitly considering ligand solvation shells
2014 I. Maffucci, A. Contini
Explicit Ligand hydration shells improve the correlation between MM-PB/GBSA binding energies and experimental activities
2013 I. Maffucci, A. Contini