Mosseri A, Sancho-albero M, Leone M, Nava D, Secundo F, Maggioni D, De Cola L, Romanelli A
Chiral Fibers Formation Upon Assembly of Tetraphenylalanine Peptide Conjugated to a PNA Dimer
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2022 Jul 1; 28 (37 ): e202200693-N/D.

Schiattarella C, Diaferia C, Gallo E, Della Ventura B, Morelli G, Vitagliano L, Velotta R, Accardo A
Solid-state optical properties of self-assembling amyloid-like peptides with different charged states at the terminal ends
Sci Rep (ISSN: 2045-2322linking, 2045-2322electronic), 2022 Jan 14; 12(1): 759-759.

Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): 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.

Troisi R, Balasco N, Vitagliano L, Sica F
Molecular dynamics simulations of human α-thrombin in different structural contexts: evidence for an aptamer-guided cooperation between the two exosites
J Biomol Struct Dyn (ISSN: 0739-1102linking, 1538-0254electronic), 2021 Apr; 39(6): 2199-2209.

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.

Scollo F, Tempra C, Lolicato F, Sciacca MFM, Raudino A, Milardi D, La Rosa C
Phospholipids Critical Micellar Concentrations Trigger Different Mechanisms of Intrinsically Disordered Proteins Interaction with Model Membranes
J Phys Chem Lett (ISSN: 1948-7185electronic, 1948-7185linking), 2018 Sep 6; 9(17): 5125-5129.

Giaquinto M, Ricciardi A, Aliberti A, Micco A, Bobeico E, Ruvo M, Cusano A
Light-microgel interaction in resonant nanostructures
Sci Rep (ISSN: 2045-2322linking, 2045-2322electronic), 2018 Jun 19; 8(1): 9331-9331.

Diaferia C, Balasco N, Sibillano T, Ghosh M, Adler-abramovich L, Giannini C, Vitagliano L, Morelli G, Accardo A
Amyloid-Like Fibrillary Morphology Originated by Tyrosine-Containing Aromatic Hexapeptides
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2018 May 7; 24 (26 ): 6804-6817.

Giaquinto M, Micco A, Aliberti A, Bobeico E, La Ferrara V, Ruvo M, Ricciardi A, Cusano A
Optimization Strategies for Responsivity Control of Microgel Assisted Lab-On-Fiber Optrodes
Sensors (ISSN: 1424-8220linking, 1424-3210, 1424-8220electronic), 2018 Apr 6; 18(4): N/D-N/D.

Avitabile C, Diaferia C, Della Ventura B, Mercurio FA, Leone M, Roviello V, Saviano M, Velotta R, Morelli G, Accardo A, Romanelli A
Self-Assembling of Fmoc-GC Peptide Nucleic Acid Dimers into Highly Fluorescent Aggregates
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Mar 26; 24(18): 4729-4735.

Depalo N, Corricelli M, De Paola I, Valente G, Iacobazzi RM, Altamura E, Debellis D, Comegna D, Fanizza E, Denora N, Laquintana V, Mavelli F, Striccoli M, Saviano M, Agostiano A, Del Gatto A, Zaccaro L, Curri ML
NIR Emitting Nanoprobes Based on Cyclic RGD Motif Conjugated PbS Quantum Dots for Integrin-Targeted Optical Bioimaging
Acs Appl Mater Inter (ISSN: 1944-8244), 2017 Dec 13; 9(49): 43113-43126.

Diaferia C, Sibillano T, Altamura D, Roviello V, Vitagliano L, Giannini C, Morelli G, Accardo A
Structural Characterization of PEGylated Hexaphenylalanine Nanostructures Exhibiting Green Photoluminescence Emission
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 09; 23(56): 14039-14048.

Auriemma F, De Rosa C, Malafronte A, Di Girolamo R, Santillo C, Gerelli Y, Fragneto G, Barker R, Pavone V, Maglio O, Lombardi A
Nano-in-Nano Approach for Enzyme Immobilization Based on Block Copolymers
Acs Appl Mater Inter (ISSN: 1944-8244), 2017 Aug 30; 9(34): 29318-29327.

Accardo A, Morelli G, Diaferia C, Vitagliano L, Giannini C, Sibillano T, Roviello V
Photoluminescent peptide based nanostructures as FRET donor for fluorophore dye
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 May 16; N/D: N/D-N/D.

Diaferia C, Gianolio E, Sibillano T, Mercurio FA, Leone M, Giannini C, Balasco N, Vitagliano L, Morelli G, Accardo A
Cross-beta nanostructures based on dinaphthylalanine Gd-conjugates loaded with doxorubicin
Sci Rep (ISSN: 2045-2322, 2045-2322electronic, 2045-2322linking), 2017 Mar 22; 7(1): 307-307.

Diaferia C, Sibillano T, Balasco N, Giannini C, Roviello V, Vitagliano L, Morelli G, Accardo A
Hierarchical Analysis of Self-Assembled PEGylated Hexaphenylalanine Photoluminescent Nanostructures
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Nov 7; 22(46): 16586-16597.

Accardo A, Arena F, Gianolio E, Marasco D, Ringhieri P, Boffa C, Bardini P, Aime S, Morelli G
Diolein based nanostructures as targeted theranostics
J Biomed Nanotechnol (ISSN: 1550-7033), 2016; 12(5): 1076-1088.

Calvanese L, Falcigno L, D'Auria G
Essential Dynamics Analysis Captures the Concerted Motion of the Integrin-Binding Site in Jerdostatin, an RTS Disintegrin
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2015 Mar; 103(3): 158-166.

Balasco N, Barone D, Vitagliano L
Structural conversion of the transformer protein RfaH: new insights derived from protein structure prediction and molecular dynamics simulations
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2015 Jan 12; 33(10): 2173-2179.

Vitiello G, Falanga A, Petruk AA, Merlino A, Fragneto G, Paduano L, Galdiero S, D'Errico G
Fusion of raft-like lipid bilayers operated by a membranotropic domain of the HSV-type I glycoprotein gH occurs through a cholesterol-dependent mechanism
Soft Matter (ISSN: 1744-683x), 2015; 11(15): 3003-3016.

Russo L, Palmieri M, Caso JV, Abrosca GD, Diana D, Malgieri G, Baglivo I, Isernia C, Pedone PV, Fattorusso R
Towards understanding the molecular recognition process in prokaryotic zinc-finger domain
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2015; 91: 100-108.

Accardo A, Ringhieri P, Szekely N, Pipich V, Luchini A, Paduano L, Tesauro D
Structural insights on nanoparticles containing gadolinium complexes as potential theranostic
Colloid Polym Sci (ISSN: 0303-402x), 2014 May; 292(5): 1121-1127.

Autiero I, Saviano M, Langella E
Molecular Dynamics Simulations Of Pna-Pna And Pna-Dna Duplexes By The Use Of New Parameters Implemented In The Gromacs Package: A Conformational And Dynamics Study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Feb 7; 16(5): 1868-1874.

Autiero I, Langella E, Saviano M
Insights Into The Mechanism Of Interaction Between Trehalose-Conjugated Beta-Sheet Breaker Peptides And Aβ(1-42) Fibrils By Molecular Dynamics Simulations
Mol Biosyst (ISSN: 1742-206x, 1742-2206, 1742-2051linking), 2013 Nov; 9(11): 2835-2841.

Vitiello G, Fragneto G, Petruk AA, Falanga A, Galdiero S, D'Ursi A, Merlino A, D'Errico G
Cholesterol modulates the fusogenic activity of a membranotropic domain of the FIV glycoprotein gp36
Soft Matter (ISSN: 1744-683x), 2013; 9(28): 6442-6456.

Accardo A, Gianolio E, Arena F, Barnert S, Schubert R, Tesauro D, Morelli G
Nanostructures based on monoolein or diolein and amphiphilic gadolinium complexes as MRI contrast agents
J Mater Chem B (ISSN: 2050-7518, 2050-750x), 2013; 1(5): 617-628.

Accardo A, Leone M, Tesauro D, Aufiero R, Bénarouche A, Cavalier JF, Longhi S, Carriere F, Rossi F
Solution conformational features and interfacial properties of an intrinsically disordered peptide coupled to alkyl chains: A new class of peptide amphiphiles
Mol Biosyst (ISSN: 1742-206x), 2013; 9(6): 1401-1410.

Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.

Merlino A, Vitiello G, Grimaldi M, Sica F, Busi E, Basosi R, D’Ursi A, Fragneto G, Paduano L, D’Errico G
Destabilization of Lipid Membranes by a Peptide Derived from Glycoprotein gp36 of Feline Immunodeficiency Virus: A Combined Molecular Dynamics/Experimental Study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Jan 12; 116(1): 401-412.

Boechi L, Marti MA, Vergara A, Sica F, Mazzarella L, Estrin DA, Merlino A
Protonation of Histidine 55 Affects the Oxygen Access to Heme in the Alpha Chain of the Hemoglobin from the Antarctic Fish Trematomus bernacchii
Iubmb Life (ISSN: 1521-6543, 1521-6551), 2011 Mar; 63(3): 175-182.

Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.

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.

Vitagliano L, Stanzione F, De Simone A, Esposito L
Dynamics and Stability of Amyloid-Like Steric Zipper Assemblies with Hydrophobic Dry Interfaces
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1161-1171.

D'Agata R, Corradini R, Grasso G, Marchelli R, Spoto G
Ultrasensitive detection of DNA by PNA and nanoparticle-enhanced surface plasmon resonance imaging
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2008 Sep 1; 9(13): 2067-2070.

Esposito L, Paladino A, Pedone C, Vitagliano L
Insights into structure, stability, and toxicity of monomeric and aggregated polyglutamine models from molecular dynamics simulations
Biophys J (ISSN: 1542-0086, 0006-3495, 0006-3495linking), 2008 May 15; 94(10): 4031-4040.

Accardo A, Tesauro D, Aloj L, Tarallo L, Arra C, Mangiapia G, Vaccaro M, Pedone C, Paduano L, Morelli G
Peptide-containing aggregates as selective nanocarriers for therapeutics
Chemmedchem (ISSN: 1860-7179, 1860-7187, 1860-7187electronic), 2008 Apr; 3(4): 594-602.

Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.

Accardo A, Tesauro D, Mangiapia G, Pedone C, Morelli G
Nanostructures by self-assembling peptide amphiphile as potential selective drug carriers
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2007; 88(2): 115-121.

Langella E, Improta R, Crescenzi O, Barone V
Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.

Merlino A, Esposito L, Vitagliano L
Polyglutamine Repeats And Beta-Helix Structure: Molecular Dynamics Study
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jun 1; 63(4): 918-927.

De Capua A, Goodman M, Amino Y, Saviano M, Benedetti E
Conformation analysis of aspartame-based sweeteners by NMR spectroscopy, molecular dynamics simulations, and X-ray diffraction studies
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.

Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.

Langella E, Improta R, Barone V
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.