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
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
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
Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method
2016 I. Maffucci, A. Contini
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
A semiautomated Nwat-MM-GBSA workflow for fast and accurate predictions of relative binding free energies
2015 I. Maffucci, A. Contini
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
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
Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
2015 I. Maffucci, A. Contini
OPTIMIZATION AND APPLICATION OF COMPUTATIONAL METHODS FOR THE DESIGN OF PROTEIN-PROTEIN INTERACTIONS MODULATORS
2015 I. Maffucci
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
Mechanism of stabilization of helix secondary structure by constrained Cα-tetrasubstituted alpha-amino acids
2015 I. Maffucci, S. Pellegrino, 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