Falanga AP, Piccialli I, Greco F, D'Errico S, Nolli MG, Borbone N, Oliviero G, Roviello GN
Nanostructural Modulation of G-Quadruplex DNA in Neurodegeneration: Orotate Interaction Revealed Through Experimental and Computational Approaches
Journal Of Neurochemistry, 2025 Jan 20; N/D: N/D-N/D.

Vicidomini C, Fontanella F, D'Alessandro T, Roviello GN
A Survey on Computational Methods in Drug Discovery for Neurodegenerative Diseases
Biomolecules, 2024 Oct; 14: 1330-1330.

Vincenzi M, Mercurio FA, Autiero I, Leone M
Cancer-Related Mutations in the Sam Domains of EphA2 Receptor and Ship2 Lipid Phosphatase: A Computational Study
Molecules (ISSN: 1420-3049linking), 2024 Feb 27; 29 (5 ): N/D-N/D.

Balasco N, Tagliamonte M, Buonaguro L, Vitagliano L, Paladino A
Structural and Dynamic-Based Characterization of the Recognition Patterns of E7 and TRP-2 Epitopes by MHC Class I Receptors through Computational Approaches
Int J Mol Sci (ISSN: 1422-0067linking), 2024 Jan 23; 25 (3 ): N/D-N/D.

Scognamiglio PL, Vicidomini C, Roviello GN
Dancing with Nucleobases: Unveiling the Self-Assembly Properties of DNA and RNA Base-Containing Molecules for Gel Formation
Gels, 2023 Dec 23; 10: 16-16.

Troisi R, Balasco N, Autiero I, Vitagliano L, Sica F
Structural Insights into Protein-Aptamer Recognitions Emerged from Experimental and Computational Studies
Int J Mol Sci (ISSN: 1422-0067linking), 2023 Nov 14; 24 (22 ): N/D-N/D.

Palma G, Cella L, Monti S
Technical note: MAMBA-Multi-pAradigM voxel-Based Analysis: A computational cookbot
Med Phys (ISSN: 0094-2405linking, 2473-4209electronic), 2023 Feb 2; N/D: N/D-N/D.

Di Fiore A, De Luca V, Langella E, Nocentini A, Buonanno M, Monti SM, Supuran CT, Capasso C, De Simone G
Biochemical, structural, and computational studies of a γ-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei
Comput Struct Biotechnol J (ISSN: 2001-0370linking), 2022 Jul 27; 20: 4185-4194.

Greco F, Musumeci D, Borbone N, Falanga AP, D , #xerrico S, Terracciano M, Piccialli I, Roviello GN, Oliviero G
Exploring the Parallel G-Quadruplex Nucleic Acid World: A Spectroscopic and Computational Investigation on the Binding of the c-myc Oncogene NHE III1 Region by the Phytochemical Polydatin
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2022 May 7; 27(9): 2997-3006.

Musumeci D, Ullah S, Ikram A, Roviello GN
Novel insights on nucleopeptide binding: a spectroscopic and in silico investigation on the interaction of a thymine-bearing tetrapeptide with a homoadenine DNA
Journal Of Molecular Liquids, 2021 Dec; 117975: 14140-14148.

Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.

La Gatta S, Leone L, Maglio O, De Fenza M, Nastri F, Pavone V, Chino M, Lombardi A
Unravelling the Structure of the Tetrahedral Metal-Binding Site in METP3 through an Experimental and Computational Approach
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 28; 26(17): N/D-N/D.

Perrella F, Coppola F, Petrone A, Platella C, Montesarchio D, Stringaro A, Ravagnan G, Fuggetta MP, Rega N, Musumeci D
Interference of Polydatin/Resveratrol in the ACE2: Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays
Biomolecules (ISSN: 2218-273xlinking), 2021 Jul 16; 11(7): N/D-N/D.

Sorrentino P, Seguin C, Rucco R, Liparoti M, Troisi Lopez E, Bonavita S, Quarantelli M, Sorrentino G, Jirsa V, Zalesky A
The structural connectome constrains fast brain dynamics
Elife (ISSN: 2050-084xlinking), 2021 Jul 9; 10: N/D-N/D.

Scognamiglio PL, Platella C, Napolitano E, Musumeci D, Roviello GN
From Prebiotic Chemistry to Supramolecular Biomedical Materials: Exploring the Properties of Self-Assembling Nucleobase-Containing Peptides
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Jun 10; 26(12): 3558-3558.

Farina B, Andrea C, Del Gatto A, Comegna D, Di Gaetano S, Capasso D, Paladino A, Acconcia C, Teresa Gentile M, Saviano M, Fattorusso R, Zaccaro L, Russo L
A novel approach for studying receptor-ligand interactions on living cells surface by using NUS/T1ρ-NMR methodologies combined with computational techniques: The RGDechi15D-α(v)β(5) integrin complex
Comput Struct Biotechnol J (ISSN: 2001-0370linking), 2021 May 29; 19: 3303-3318.

Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.

Platella C, Raucci U, Rega N, D’atri S, Levati L, Roviello GN, Fuggetta MP, Musumeci D, Montesarchio D
Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2020 May 15; 151: 1163-1172.

Green JA, Improta R
Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2020 Mar 11; 22(10): 5509-5522.

Mercurio FA, Di Natale C, Pirone L, Vincenzi M, Marasco D, De Luca S, Pedone EM, Leone M
Exploring the ability of cyclic peptides to target SAM domains: a computational and experimental study
Chembiochem (ISSN: 1439-4227linking, 1439-7633), 2020 Mar 2; 21(5): 702-711.

Ala U, Manco M, Mandili G, Tolosano E, Novelli F, Provero P, Altruda F, Fagoonee S
Proteomics-Based Evidence for a Pro-Oncogenic Role of ESRP1 in Human Colorectal Cancer Cells
Int J Mol Sc (ISSN: 1422-0067linking, 1661-6596, 1422-0067electronic), 2020 Jan 16; 21 (2 ): N/D-N/D.

Langella E, Alterio V, D'Ambrosio K, Cadoni R, Winum JY, Supuran CT, Monti SM, De Simone G, Di Fiore A
Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity
J Enzym Inhib Med Ch (ISSN: 1475-6366linking, 1475-6374electronic), 2019 Dec; 34(1): 1498-1505.

Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 Nov 22; 25(65): 14850-14857.

Piacenti V, Langella E, Autiero I, Nolan JC, Piskareva O, Adamo MFA, Saviano M, Moccia M
A combined experimental and computational study on peptide nucleic acid (PNA) analogues of tumor suppressive miRNA-34a
Bioorg Chem (ISSN: 0045-2068linking, 1090-2120electronic), 2019 Oct; 91: 103165-103165.

Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.

Martinez-fernandez L, Improta R
Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.

Magri A, Pietropaolo A, Tabbì G, La Mendola D, Rizzarelli E
From Peptide Fragments to Whole Protein: Copper(II) Load and Coordination Features of IAPP
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Dec 19; 23(71): 17898-17902.

Deiana M, Mettra B, Martinez-fernandez L, Mazur LM, Pawlik K, Andraud C, Samoc M, Improta R, Monnereau C, Matczyszyn K
Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Dec 7; 8(23): 5915-5920.

Paladino A, Civera M, Belvisi L, Colombo G
High Affinity vs. Native Fibronectin in the Modulation of αvβ3 Integrin Conformational Dynamics: Insights from Computational Analyses and Implications for Molecular Design
Plos Comput Biol (ISSN: 1553-734xlinking), 2017 Jan 23; 13 (1 ): e1005334-N/D.

Langella E, Calce E, Saviano M, De Luca S
Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach
Mol Biosyst (ISSN: 1742-206x), 2016 Jun 21; 12(7): 2159-2167.

Roviello GN, Musumeci D
Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic), 2016 Jun; 6: 63578-63585.

Roviello GN, Roviello V, Autiero I, Saviano M
Solid phase synthesis of TyrT, a thymine-tyrosine conjugate with poly(A) RNA-binding ability
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic, 2046-2069linking), 2016 Mar 15; 6(33): 27607-27613.

Farina B, De Paola I, Russo L, Capasso D, Liguoro A, Gatto AD, Saviano M, Pedone PV, Di Gaetano S, Malgieri G, Zaccaro L, Fattorusso R
A Combined NMR and Computational Approach to Determine the RGDechi-hCit-alphav beta3 Integrin Recognition Mode in Isolated Cell Membranes
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 11; 22(2): 681-693.

Granata D, Amato U, Alfano B
MRI denoising by nonlocal means on multi-GPU
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.

Improta R, Santoro F, Blancafort L
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.

Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic), 2016; 6(17): 14140-14148.

Muñoz-Losa A, Markovitsi D, Improta R
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.

Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(21): 5476-5489.

Improta R, Ferrer FJ, Stendardo E, Santoro F
Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.

Vitale RM, Zaccaro L, Di Blasio B, Fattorusso R, Isernia C, Amodeo P, Pedone C, Saviano M
Conformational features of human melanin-concentrating hormone: an NMR and computational analysis
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2014 Sep 17; 4(1): 73-81.

Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2014 Sep 6; 136(31): 10838-10841.

Balasco N, Pirone L, Smaldone G, Di Gaetano S, Esposito L, Pedone E, Vitagliano L
Molecular recognition of Cullin3 by KCTDs: Insights from experimental and computational investigations
Bba-Gen Subjects (ISSN: 0925-4439, 0006-3002, 1570-9639), 2014 Jul; 1844(7): 1289-1298.

Basile L, Pappalardo M, Guccione S, Milardi D, Ramsay RR
Computational comparison of imidazoline association with the I2 binding site in human monoamine oxidases
J Chem Inf Model (ISSN: 1549-9596), 2014 Apr 28; 54(4): 1200-1207.

Antoniali G, Lirussi L, D'Ambrosio C, Dal Piaz F, Vascotto C, Casarano E, Marasco D, Scaloni A, Fogolari F, Tell G
SIRT1 gene expression upon genotoxic damage is regulated by APE1 through nCaRE-promoter elements
Mol Biol Cell (ISSN: 1059-1524), 2014 Feb 15; 25(4): 532-547.

Severino V, Alessio N, Farina A, Sandomenico A, Cipollaro M, Peluso G, Galderisi U, Chambery A
Insulin-like growth factor binding proteins 4 and 7 released by senescent cells promote premature senescence in mesenchymal stem cells
Cell Death & (ISSN: 2041-4889, 2041-4889electronic), 2013 Nov 7; 4(11): e911-e911.

Alcides Petruk A, Vergara A, Estrin D, Merlino A
Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.

Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.

Ruggiero A, Smaldone G, Squeglia F, Berisio R
Enhanced crystallizability by protein engineering approaches: A general overview
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2012 Jul; 19(7): 732-742.

Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
The effect of methylation on the excited state dynamics of aminouracils
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.

Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.

Improta R, Barone V
Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.

Picconi D, Barone V, Lami A, Santoro F, Improta R
The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.

Travaglia A, Arena G, Fattorusso R, Isernia C, La Mendola D, Malgieri G, Nicoletti VG, Rizzarelli E
The inorganic perspective of nerve growth factor: interactions of Cu2+ and Zn2+ with the N-terminus fragment of nerve growth factor encompassing the recognition domain of the TrkA receptor
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Mar 21; 17(13): 3726-3738.

Grasso G, Pietropaolo A, Spoto G, Pappalardo G, Tundo GR, Ciaccio C, Coletta M, Rizzarelli E
Copper(I) and Copper(II) Inhibit A beta Peptides Proteolysis by Insulin-Degrading Enzyme Differently: Implications for Metallostasis Alteration in Alzheimer's Disease
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2011 Feb 25; 17(9): 2752-2762.

Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.

Diana D, Ziaco B, Scarabelli G, Pedone C, Colombo G, D'Andrea LD, Fattorusso R
Structural analysis of a helical peptide unfolding pathway
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2010 May 10; 16(18): 5400-5407.

Palma G, Comerci M, Prinster A, Quarantelli M, Alfano B
Generalized Formalism Of The Extended Phase Diagram: Theory And Computational Applications
Italian Chapter Ismrm, 2010 Feb 4; Abstract: N/D-N/D.

Sciacca MFM, Pappalardo M, Attanasio F, Milardi D, La Rosa C, Grasso DM
Are fibril growth and membrane damage linked processes? An experimental and computational study of IAPP(12-18) and IAPP(21-27) peptides
New J Chem (ISSN: 1144-0546), 2010; 34(2): 200-207.

Langella E, Pierre S, Ghattas W, Giorgi M, Rglier M, Saviano M,  Esposito L, Hardr R
Exploring Phm Active Site: Characterization Of Novel Pba-Derived Inhibitors Using A Combined Experimental And Computational Approach
Chemmedchem, 2010; 5: 1568-1576.

Palma G, Comerci M, Prinster A, Quarantelli M, Alfano B
Generalized Formalism Of The Extended Phase Diagram And Computational Applications Including An Mri Simulator
Ismrm Esmrmb Joint Annual Meeting 2010, 2010; N/D: 3287-3287.

Milardi D, Pappalardo M, Grasso DM, La Rosa C
Unveiling the unfolding pathway of FALS associated G37R SOD1 mutant: A computational study
Mol Biosyst (ISSN: 1742-206x), 2010; 6(6): 1032-1039.

Improta R, Santoro F, Barone V, Lami A
Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.

Faiella M, Andreozzi C, de Rosales RT, Pavone V, Maglio O, Nastri F, DeGrado WF, Lombardi A
An artificial di-iron oxo-protein with phenol oxidase activity
Nat Chem Biol (ISSN: 1552-4450), 2009 Dec; 5(12): 882-884.

Limauro D, Saviano M, Galdi I, Rossi M, Bartolucci S, Pedone E
Sulfolobus solfataricus protein disulphide oxidoreductase: insight into the roles of its redox sites
Protein Engineering Design & Selection (ISSN: 1741-0126), 2009 Jan; 22(1): 19-26.

Galdiero S, Vitiello M, Falanga A, D'Isanto M, Cantisani M, Kampanaraki A, Benedetti E, Browne H, Galdiero M
Peptides containing membrane-interacting motifs inhibit herpes simplex virus type 1 infectivity
Peptides (ISSN: 0196-9781, 1873-5169electronic, 0196-9781linking), 2008 Sep; 29(9): 1461-1471.

Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.

Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
Statin: New life for an old drug
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.

Santoro F, Lami A, Improta R, Bloino J, Barone V
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.

Santoro F, Barone V, Improta R
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.

Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.

Improta R, Barone V, Santoro F
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.

Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

Santoro F, Barone V, Gustavsson T, Improta R
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.

Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jan 1; 62(1): 262-269.

Berisio R, Loguercio S, De Simone A, Zagari A, Vitagliano L
Polyproline helices in protein structures: A statistical survey
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2006; 13(8): 847-854.

Lahr SJ, Engel DE, Stayrook SE, Maglio O, North B, Geremia S, Lombardi A, Degrado WF
Analysis and design of turns in α-helical hairpins
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2005; 346(5): 1441-1454.

Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
Artificial diiron proteins: From structure to function
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.

Improta R, Barone V
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.

Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M
An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.

Improta R, Mele F, Crescenzi O, Benzi C, Barone V
Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.

Improta R, Kudin KN, Scuseria GE, Barone V
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.

Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.

Saviano M, Romanelli A, Bucci E, Pedone C, Mischiati C, Bianchi N, Feriotto G, Borgatti M, Gambari R
Computational procedures to explain the different biological activity of DNA/DNA, DNA/PNA and PNA/PNA hybrid molecules mimicking NF-κB binding sites
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2000 Dec; 18(3): 353-362.