Autiero I, Roviello GN
Interaction of Laurusides 1 and 2 with the 3C-like Protease (M(pro)) from Wild-Type and Omicron Variant of SARS-CoV-2: A Molecular Dynamics Study
Int J Mol Sci (ISSN: 1422-0067linking), 2023 Mar 14; 24 (6 ): N/D-N/D.

Diaferia C, Rosa E, Balasco N, Sibillano T, Morelli G, Giannini C, Vitagliano L, Accardo A
The introduction of a cysteine residue modulates the mechanical properties of aromatic-based solid aggregates and self-supporting hydrogels
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Oct 25; 27(60): 14886-14898.

Diaferia C, Avitabile C, Leone M, Gallo E, Saviano M, Accardo A, Romanelli A
Diphenylalanine Motif Drives Self-Assembling in Hybrid PNA-Peptide Conjugates
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Oct 13; 27(57): 14307-14316.

Platella C, Gaglione R, Napolitano E, Arciello A, Pirota V, Doria F, Musumeci D, Montesarchio D
DNA Binding Mode Analysis of a Core-Extended Naphthalene Diimide as a Conformation-Sensitive Fluorescent Probe of G-Quadruplex Structures
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic), 2021 Sep 30; 22 (19 ): N/D-N/D.

Green JA, Yaghoubi Jouybari M, Asha H, Santoro F, Improta R
Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Aug 10; 17(8): 4660-4674.

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.

Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Jul 26; 27(42): 10932-10940.

Troisi R, Balasco N, Santamaria A, Vitagliano L, Sica F
Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human α-thrombin
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2021 Jun 30; 181: 858-867.

Di Gaetano S, Capasso D, Delre P, Pirone L, Saviano M, Pedone E, Mangiatordi GF
More Is Always Better Than One: The N-Terminal Domain of the Spike Protein as Another Emerging Target for Hampering the SARS-CoV-2 Attachment to Host Cells
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic), 2021 Jun 16; 22 (12 ): N/D-N/D.

Mulliri S, Laaksonen A, Spanu P, Farris R, Farci M, Mingoia F, Roviello GN, Mocci F
Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1, 2-a]benzo[1, 2, 3, 4]tetrazine-3-one Derivatives with c-Myc G4-DNA
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic, 1661-6596), 2021 Jun 2; 22(11): 6028-6028.

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.

Platella C, Napolitano E, Riccardi C, Musumeci D, Montesarchio D
Disentangling the Structure-Activity Relationships of Naphthalene Diimides as Anticancer G-Quadruplex-Targeting Drugs
J Med Chem (ISSN: 0022-2623linking, 0022-2623print, 1520-4804), 2021 Apr 8; 64(7): 3578-3603.

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.

Santoro AM, D’urso A, Cunsolo A, Milardi D, Purrello R, Sbardella D, Tundo GR, Diana D, Fattorusso R, Di Dato A, Paladino A, Persico M, Coletta M, Fattorusso C
Cooperative binding of the cationic porphyrin tris-t4 enhances catalytic activity of 20s proteasome unveiling a complex distribution of functional states
Int J Mol Sci (ISSN: 1422-0067linking), 2020 Sep 29; 21(19): N/D-N/D.

Zhang P, Moretti M, Allione M, Tian Y, Ordonez-loza J, Altamura D, Giannini C, Torre B, Das G, Li E, Thoroddsen ST, Sarathy SM, Autiero I, Giugni A, Gentile F, Malara N, Marini M, Di Fabrizio E
A droplet reactor on a super-hydrophobic surface allows control and characterization of amyloid fibril growth
Commun Biol (ISSN: 2399-3642linking), 2020 Aug 20; 3(1): 457-457.

Montanari R, Capelli D, Yamamoto K, Awaishima H, Nishikata K, Barendregt A, Heck AJR, Loiodice F, Altieri F, Paiardini A, Grottesi A, Pirone L, Pedone E, Peiretti F, Brunel JM, Itoh T, Pochetti G
Insights into PPARγ Phosphorylation and Its Inhibition Mechanism
J Med Chem (ISSN: 0022-2623linking, 0022-2623print, 1520-4804), 2020 May 14; 63(9): 4811-4823.

La Rosa C, Condorelli M, Compagnini G, Lolicato F, Milardi D, Do TN, Karttunen M, Pannuzzo M, Ramamoorthy A, Fraternali F, Collu F, Rezaei H, Strodel B, Raudino A
Symmetry-breaking transitions in the early steps of protein self-assembly
Eur Biophys J (ISSN: 0175-7571linking, 1432-1017), 2020 Mar; 49(2): 175-191.

Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.

Bacchella C, Nicolis S, Dell'Acqua S, Rizzarelli E, Monzani E, Casella L
Membrane Binding Strongly Affecting the Dopamine Reactivity Induced by Copper Prion and Copper/Amyloid-beta (Abeta) Peptides. A Ternary Copper/Abeta/Prion Peptide Complex Stabilized and Solubilized in Sodium Dodecyl Sulfate Micelles
Inorg Chem (ISSN: 0020-1669linking, 1520-510x), 2020 Jan 6; 59(1): 900-912.

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.

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.

Iaccarino E, Sandomenico A, Corvino G, Foca G, Severino V, Russo R, Caporale A, Raimondo D, D'Abramo M, Alba J, Chambery A, Ruvo M
Investigating the oxidative refolding mechanism of Cripto-1 CFC domain
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2019 Sep 15; 137: 1179-1189.

Balasco N, Smaldone G, Vitagliano L
The Structural Versatility of the BTB Domains of KCTD Proteins and Their Recognition of the GABA(B) Receptor
Biomolecules (ISSN: 2218-273xlinking), 2019 Jul 31; 9 (8 ): N/D-N/D.

Imperatore C, Persico M, Senese M, Aiello A, Casertano M, Luciano P, Basilico N, Parapini S, Paladino A, Fattorusso C, Menna M
Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate
Bioorg Chem (ISSN: 0045-2068linking), 2019 Apr; 85: 240-252.

Caporale A, Bolzati C, Incisivo GM, Salvarese N, Grieco P, Ruvo M
Improved synthesis on solid phase of dithiocarbamic cRGD-derivative and (99m) Tc-radiolabelling
J Pept Sci (ISSN: 1075-2617linking, 1099-1387electronic), 2019 Feb; 25(2): e3140-e3140.

Vincenzi M, Mercurio FA, Leone M
About TFE: Old and New Findings
Curr Protein Pept Sci (ISSN: 1389-2037linking), 2019; 20 (5 ): 425-451.

Bolzati C, Salvarese N, Carpanese D, Seraglia R, Melendez-alafort L, Rosato A, Capasso D, Saviano M, Del Gatto A, Comegna D, Zaccaro L
[(99m)Tc][Tc(N)PNP43]-Labeled RGD Peptides As New Probes for a Selective Detection of alphavbeta3 Integrin: Synthesis, Structure-Activity and Pharmacokinetic Studies
J Med Chem (ISSN: 0022-2623linking, 0022-2623print, 1520-4804electronic), 2018 Nov 8; 61(21): 9596-9610.

Balasco N, Smaldone G, Ruggiero A, De Simone A, Vitagliano L
Local structural motifs in proteins: Detection and characterization of fragments inserted in helices
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2018 Oct 15; 118(PtB): 1924-1930.

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.

Cuocolo A, Pappata S, Zampella E, Assante R
Advances in SPECT Methodology
Int Rev Neurobiol (ISSN: 0074-77429780128154182, 2162-5514electronic), 2018 Sep; 141: 77-96.

Langella E, Buonanno M, Vullo D, Dathan N, Leone M, Supuran C, De Simone G, Monti SM
Biochemical, biophysical and molecular dynamics studies on the proteoglycan-like domain of carbonic anhydrase IX
Cell Mol Life Sci (ISSN: 1420-682xlinking), 2018 Sep; 75(17): 3283-3296.

Balasco N, Barone D, Iaccarino E, Sandomenico A, De Simone A, Ruvo M, Vitagliano L
Intrinsic structural versatility of the highly conserved 412-423 epitope of the Hepatitis C Virus E2 protein
Int J Biol Macromol (ISSN: 1879-0003electronic, 0141-8130linking), 2018 Sep; 116: 620-632.

Diaferia C, Balasco N, Sibillano T, Giannini C, Vitagliano L, Morelli G, Accardo A
Structural Characterization of Self-Assembled Tetra-Tryptophan Based Nanostructures: Variations on a Common Theme
Chemphyschem (ISSN: 1439-4235linking, 1439-7641), 2018 Jul 5; 19 (13 ): 1635-1642.

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.

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.

Buonanno M, Di Fiore A, Langella E, D’ambrosio K, Supuran CT, Monti SM, De Simone G
The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior
Int J Mol Sc (ISSN: 1661-6596, 1422-0067, 1422-0067electronic), 2018 May; 19(6): 19-24.

Autiero I, Ruvo M, Improta R, Vitagliano L
The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition
Bba-Gen Subjects (ISSN: 0304-4165print, 0304-4165linking, 1872-8006electronic), 2018 Apr; 1862(4): 1006-1016.

Paladino A, Marchetti F, Ponzoni L, Colombo G
The Interplay between Structural Stability and Plasticity Determines Mutation Profiles and Chaperone Dependence in Protein Kinases
J Chem Theory Comput (ISSN: 1549-9618linking), 2018 Feb 13; 14 (2 ): 1059-1070.

Mercurio FA, Costantini S, Di Natale C, Pirone L, Guariniello S, Scognamiglio PL, Marasco D, Pedone EM, Leone M
Structural investigation of a C-terminal EphA2 receptor mutant: Does mutation affect the structure and interaction properties of the Sam domain?
Bba-Gen Subjects (ISSN: 0005-2728, 0006-3002print, 1570-9639linking), 2017 Jun 06; 1865(9): 1095-1104.

Ruggiero A, Squeglia F, Romano M, Vitagliano L, De Simone A, Berisio R
Structure and dynamics of the multi-domain resuscitation promoting factor RpfB from Mycobacterium tuberculosis
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2017 May; 35(6): 1322-1330.

Leiria Campo V, Riul TB, Oliveira Bortot L, Martins-teixeira MB, Fiori Marchiori M, Iaccarino E, Ruvo M, Dias-baruffi M, Carvalho I
A Synthetic MUC1 Glycopeptide Bearing betaGalNAc-Thr as a Tn Antigen Isomer Induces the Production of Antibodies against Tumor Cells
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2017 Mar 16; 18(6): 527-538.

Barone D, Balasco N, Autiero I, Vitagliano L
The dynamic properties of the Hepatitis C Virus E2 envelope protein unraveled by molecular dynamics
J Biomol Struct Dyn (ISSN: 0739-1102linking), 2017 Mar; 35 (4 ): 805-816.

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.

Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.

Balasco N, Esposito L, Thind AS, Guarracino MR, Vitagliano L
Dissection of Factors Affecting the Variability of the Peptide Bond Geometry and Planarity
Biomed Res Int (ISSN: 2314-6133, 2314-6141), 2017; 2017: 2617629-2617629.

Smaldone G, Vigorita M, Ruggiero A, Balasco N, Dattelbaum JD, D'Auria S, Del Vecchio P, Graziano G, Vitagliano L
Proline 235 plays a key role in the regulation of the oligomeric states of Thermotoga maritima Arginine Binding Protein
Bba-Gen Subjects (ISSN: 0005-2728, 0006-3002print, 1570-9639print), 2016 Jul; 1864(7): 814-824.

Celentano V, Diana D, Di Salvo C, De Rosa L, Romanelli A, Fattorusso R, D'Andrea LD
1, 2, 3-Triazole Bridge as Conformational Constrain in beta-Hairpin Peptides: Analysis of Hydrogen-Bonded Positions
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Apr 11; 22(16): 5534-5537.

Diana D, De Rosa L, Palmieri M, Russomanno A, Russo L, La Rosa C, Milardi D, Colombo G, D'Andrea LD, Fattorusso R
Long range Trp-Trp interaction initiates the folding pathway of a pro-angiogenic beta-hairpin peptide
Sci Rep (ISSN: 2045-2322, 2045-2322electronic, 2045-2322linking), 2015 Nov 25; 5: 16651-16651.

Karlsson J, Morgillo CM, Deplano A, Smaldone G, Pedone E, Luque FJ, Svensson M, Novellino E, Congiu C, Onnis V, Catalanotti B, Fowler CJ
Interaction of the N-(3-Methylpyridin-2-yl)amide Derivatives of Flurbiprofen and Ibuprofen with FAAH: Enantiomeric Selectivity and Binding Mode
Plosone (ISSN: 1932-6203linking, 1932-6203electronic), 2015 Nov 13; 10 (11 ): e0142711-N/D.

Paladino A, Morra G, Colombo G
Structural Stability and Flexibility Direct the Selection of Activating Mutations in Epidermal Growth Factor Receptor Kinase
J Chem Inf Model (ISSN: 1549-9596linking), 2015 Jul 27; 55 (7 ): 1377-1387.

Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
UV-Induced Proton Transfer between DNA Strands
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.

Smaldone G, Pirone L, Balasco N, Di Gaetano S, Pedone E, Vitagliano L
Cullin 3 recognition is not a universal property among KCTD proteins
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2015 May 14; 10(5): e0126808-e0126808.

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.

Autiero I, Saviano M, Langella E
Conformational studies of chiral D-Lys-PNA and achiral PNA system in binding with DNA or RNA through a molecular dynamics approach
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2015 Feb 16; 91: 109-117.

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.

Benetti F, Biarnés X, Attanasio F, Giachin G, Rizzarelli E, Legname G
Structural determinants in prion protein folding and stability
J Mol Biol (ISSN: 0022-2836, 1089-8638, 0022-2836linking), 2014 Nov 11; 426(22): 3796-3810.

Mercurio FA, Scognamiglio PL, Di Natale C, Marasco D, Pellecchia M, Leone M
Cd And Nmr Conformational Studies Of A Peptide Encompassing The Mid Loop Interface Of Ship2-Sam
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2014 Nov; 101(11): 1088-1098.

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.

Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.

Carotenuto A, Auriemma L, Merlino F, Yousif AM, Marasco D, Limatola A, Campiglia P, Gomez-Monterrey I, Santicioli P, Meini S, Maggi CA, Novellino E, Grieco P
Lead Optimization of P5U and Urantide: Discovery of Novel Potent Ligands at the Urotensin-II Receptor
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2014 Jul 24; 57(14): 5965-5974.

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.

Carriero MV, Bifulco K, Minopoli M, Lista L, Maglio O, Mele L, Di Carluccio G, De Rosa M, Pavone V
UPARANT: a urokinase receptor-derived peptide inhibitor of VEGF-driven angiogenesis with enhanced stability and in vitro and in vivo potency
Mol Cancer Ther (ISSN: 1535-7163, 1538-8514electronic), 2014 May; 13(5): 1092-1104.

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.

Graziano G, Merlino A
Molecular bases of protein halotolerance
Bba-Gen Subjects (ISSN: 0925-4439, 0006-3002, 1570-9639), 2014 Apr; 1844(4): 850-858.

Squeglia F, Bachert B, De Simone A, Lukomski S, Berisio R
The crystal structure of the streptococcal collagen-like protein 2 globular domain from invasive M3-type group a streptococcus shows significant similarity to immunomodulatory HIV protein gp41
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2014 Feb 21; 289(8): 5122-5133.

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.

GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
The Copper (ii) And Zinc (ii) Coordination Mode Of Hexxh And Hxxeh Motif In Small Peptides: The Role Of Carboxylate Location And Hydrogen Bonding Network
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.

Forte G, Travaglia A, Magrì A, Satriano C, La Mendola D
Adsorption of NGF and BDNF derived peptides on gold surfaces
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014; 16(4): 1536-1544.

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.

Petruk AA, Varriale S, Coscia MR, Mazzarella L, Merlino A, Oreste U
The Structure Of The Cd3 Zeta Zeta Transmembrane Dimer In Popc And Raft-Like Lipid Bilayer: A Molecular Dynamics Study
Bba-Gen Subjects (ISSN: 0005-2736, 0006-3002e, 0005-2736print), 2013 Nov; 1828(11): 2637-2645.

Paladino A, Zangi R
Propensities for loop structures of RNA & DNA backbones
Biophys Chem (ISSN: 0301-4622linking), 2013 Oct; 180-181: 110-118.

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.

Russo L, Raiola L, Campitiello MA, Magrì A, Fattorusso R, Malgieri G, Pappalardo G, La Mendola D, Isernia C
Probing the residual structure in avian prion hexarepeats by CD, NMR and MD techniques
Molecules (ISSN: 1420-3049, 1420-3049electronic, 1420-3049linking), 2013 Sep; 18(9): 11467-11484.

Autiero I, Saviano M, Langella E
In silico investigation and targeting of amyloid beta oligomers of different size
Mol Biosyst (ISSN: 1742-206x, 1742-2051electronic, 1742-2051linking), 2013 Aug; 9(8): 2118-2124.

Squeglia F, Romano M, Ruggiero A, Vitagliano L, De Simone A, Berisio R
Carbohydrate recognition by RpfB from mycobacterium tuberculosis unveiled by crystallographic and molecular dynamics analyses
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2013 Jun 4; 104(11): 2530-2539.

De Simonea A, Stanzione F, Marasco D, Vitagliano L, Esposito L
The Intrinsic Stability Of The Human Prion Beta-Sheet Region Investigated By Molecular Dynamics
Journal Of Biomolecular Structure & Dynamics, 2013 May 1; 31(5): 441-452.

Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
UV-light-induced hydrogen transfer in guanosine-guanosine aggregates
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.

Attanasio F, Convertino M, Magno A, Caflisch A, Corazza A, Haridas H, Esposito G, Cataldo S, Pignataro B, Milardi D, Rizzarelli E
Carnosine Inhibits Abeta(42) Aggregation By Perturbing The H-Bond Network In And Around The Central Hydrophobic Cluster
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2013 Mar 18; 14(5): 583-592.

Ruggiero A, Marchant J, Squeglia F, Makarov V, De Simone A, Berisio R
Molecular determinants of inactivation of the resuscitation promoting factor B from Mycobacterium tuberculosis
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2013 Feb 1; 31(2): 195-205.

Pannuzzo M, Milardi D, Raudino A, Karttunen M, La Rosa C
Analytical model and multiscale simulations of Aβ peptide aggregation in lipid membranes: Towards a unifying description of conformational transitions, oligomerization and membrane damage
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2013; 15(23): 8940-8951.

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.

Esposito L, Balasco N, De Simone A, Berisio R, Vitagliano L
Interplay between peptide bond geometrical parameters in nonglobular structural contexts
Biomed Res Int (ISSN: 2314-6133, 2314-6141, 2314-6141electronic), 2013; 2013: N/D-N/D.

Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model
Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 2013; 163: 223-242.

Stanzione F, De Simone A,  Esposito L, Vitagliano L
Dynamical Properties of Steric Zipper Polymorphs Formed by a IAPP-Derived Peptide
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2012 Sep; 19(8): 846-851.

Sciacca MF, Chillemi R, Sciuto S, Pappalardo M, La Rosa C, Grasso D, Milardi D
Interactions of two O-phosphorylresveratrol derivatives with model membranes
Arch Biochem Biophys (ISSN: 1096-0384, 0003-3986), 2012 May; 521(1-2): 111-116.

Balsamo A, Sannino F, Merlino A, Parrilli E, Tutino ML, Mazzarella L, Vergara A
Role of the tertiary and quaternary structure in the formation of bis-histidyl adducts in cold-adapted hemoglobins
Biochimie (ISSN: 0300-9084, 1638-6183, 1638-6183electronic), 2012 Apr; 94(4): 953-960.

Sandomenico A, Russo A, Palmieri G, Bergamo P, Gogliettino M, Falcigno L, Ruvo M
Small peptide inhibitors of acetyl-peptide hydrolase having an uncommon mechanism of inhibition and a stable bent conformation
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2012 Mar 8; 55(5): 2102-2111.

Esposito L, Ruggiero A, Masullo M, Ruocco MR, Lamberti A, Arcari P, Zagari A, Vitagliano L
Crystallographic and spectroscopic characterizations of Sulfolobus solfataricus TrxA1 provide insights into the determinants of thioredoxin fold stability
J Struct Biol (ISSN: 1047-8477, 1047-8477linking), 2012 Feb; 177(2): 506-512.

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.

Castellano I, Merlino A
γ-glutamyltranspeptidases: Sequence, structure, biochemical properties, and biotechnological applications
Cell Mol Life Sci (ISSN: 1420-682x), 2012; 69(20): 3381-3394.

Dargiewicz M, Biczysko M, Improta R, Barone V
Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.

Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.

Malgieri G, Zaccaro L, Leone M, Bucci E, Esposito S, Baglivo I, Del Gatto A, Russo L, Scandurra R, Pedone PV, Fattorusso R, Isernia C
Zinc to Cadmium Replacement in the A. thaliana SUPERMAN Cys(2)His(2) Zinc Finger Induces Structural Rearrangements of Typical DNA Base Determinant Positions
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2011 Nov; 95(11): 801-810.

Roviello GN, Musumeci D, Bucci EM, Pedone C
Synthesis and characterization of a novel ester-based nucleoamino acid for the assembly of aromatic nucleopeptides for biomedical applications
Int J Pharm (ISSN: 0378-5173, 1873-3476), 2011 Sep 30; 415(1-2): 206-210.

Grasso GI, Arena G, Bellia F, Maccarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E
Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Sep 16; 17(34): 9448-9455.

Grasso GI, Bellia F, Arena G, Vecchio G, Rizzarelli E
Noncovalent interaction-driven stereoselectivity of copper(II) complexes with cyclodextrin derivatives of L- and D-carnosine
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2011 Jun 6; 50(11): 4917-4924.

Vitagliano L, Berisio R, De Simone A
Role of hydration in collagen recognition by bacterial adhesins
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2011 May 4; 100(9): 2253-2261.

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.

Lanza V, Bellia F, D'Agata R, Grasso G, Rizzarelli E, Vecchio G
New glycoside derivatives of carnosine and analogs resistant to carnosinase hydrolysis: synthesis and characterization of their copper(II) complexes
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2011 Feb; 105(2): 181-188.

Verardi R, Traaseth NJ, Shi L, Porcelli F, Monfregola L, De Luca S, Amodeo P, Veglia G, Scaloni A
Probing membrane topology of the antimicrobial peptide distinctin by solid-state NMR spectroscopy in zwitterionic and charged lipid bilayers
Bba-Gen Subjects (ISSN: 0005-2736, 0006-3002, 0925-4439), 2011 Jan; 1808(1): 34-40.

Milardi D, Sciacca MFM, Pappalardo M, Grasso DM, La Rosa C
The Role Of Aromatic Side-Chains In Amyloid Growth And Membrane Interaction Of The Islet Amyloid Polypeptide Fragment Lanflvh
Eur Biophys J, 2011 Jan; 40(1): 1-12.

Stanzione F, Esposito L, Paladino A, Pedone C, Morelli G, Vitagliano L
Role of the conformational versatility of the neurotrophin N-terminal regions in their recognition by Trk receptors
Biophys J (ISSN: 1542-0086, 0006-3495, 0006-3495linking), 2010 Oct 6; 99(7): 2273-2278.

Farina B, Pirone L, Russo L, Viparelli F, Doti N, Pedone C, Pedone E, Fattorusso R
NMR backbone dynamics studies of human PED/PEA-15 outline protein functional sites
Febs J (ISSN: 1742-4658, 1742-464x, 1742-4658electronic), 2010 Oct; 277(20): 4229-4240.

Alterio V, Aurilia V, Romanelli A, Parracino A, Saviano M, D'Auria S, De Simone G
Crystal structure of an S-formylglutathione hydrolase from pseudoalteromonas haloplanktis TAC125
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 Sep; 93(8): 669-677.

Paladino A, Colonna G, Facchiano AM, Costantini S
Functional hypothesis on miraculin' sweetness by a molecular dynamics approach
Biochem Biophys Res Commun (ISSN: 0006-291xlinking), 2010 Jun 4; 396 (3 ): 726-730.

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.

Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
Aggregation properties of the peptide fragments derived from the 17-29 region of the human and rat IAPP: A comparative study with two PEG-conjugated variants of the human sequence
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Jan 21; 114(2): 705-713.

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.

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.

Moccia M, Musumeci D, Roviello GN, Fusco S, Valente M, Bucci EM, Sapio R, Pedonea C, Netti PA
Preliminary studies on noncovalent hyperbranched polymers based on PNA and DNA building blocks
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Oct; 15(10): 647-653.

Arnesano F, Scintilla S, Calò V, Bonfrate E, Ingrosso C, Losacco M, Pellegrino T, Rizzarelli E, Natile G
Copper-triggered aggregation of ubiquitin
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2009 Sep 16; 4(9): e7052-e7052.

Di Fiore A, Fiorentino G, Vitale RM, Ronca R, Amodeo P, Pedone C, Bartolucci S, De Simone G
Structural analysis of BldR from Sulfolobus solfataricus provides insights into the molecular basis of transcriptional activation in Archaea by MarR family proteins
J Mol Biol (ISSN: 1089-8638, 0022-2836, 1089-8638electronic), 2009 May 8; 388(3): 559-569.

Palmieri G, Catara G, Saviano M, Langella E, Gogliettino M, Rossi M
First archaeal PEPB-serine protease inhibitor from sulfolobus solfataricus with noncanonical amino acid sequence in the reactive-site loop
J Proteome Res (ISSN: 1535-3893), 2009 Jan; 8(1): 327-334.

Mercier Y, Santoro F, Reguero M, Improta R
The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.

Mandrich L, Menchise V, Alterio V, De Simone G, Pedone C, Rossi M, Manco G
Functional and structural features of the oxyanion hole in a thermophilic esterase from Alicyclobacillus acidocaldarius
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2008 Jun; 71(4): 1721-1731.

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.

Leese MP, Jourdan FL, Gaukroger K, Mahon MF, Newman SP, Foster PA, Stengel C, Regis-Lydi S, Ferrandis E, Di Fiore A, De Simone G, Supuran CT, Purohit A, Reed MJ, Potter BVL
Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2008 Mar 13; 51(5): 1295-1308.

D'Ambrosio K, Masereel B, Thiry A, Scozzafava A, Supuran CT, De Simone G
Carbonic anhydrase inhibitors: Binding of indanesulfonamides to the human isoform II
Chemmedchem (ISSN: 1860-7179, 1860-7187, 1860-7187electronic), 2008 Mar; 3(3): 473-477.

Merlino A, Ercole C, Picone D, Pizzo E, Mazzarella L, Sica F
The buried diversity of bovine seminal ribonuclease: Shape and cytotoxicity of the swapped non-covalent form of the enzyme
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2008 Feb 15; 376(2): 427-437.

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.

Alterio V, De Simone G, Monti SM, Scozzafava A, Supuran CT
Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1, 3-disulfonamides-Solution and crystallographic studies
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2007 Sep 1; 17(15): 4201-4207.

Santoro F, Lami A, Improta R, Barone V
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.

Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.

Di Fiore A, Scozzafava A, Winum JY, Montero JL, Pedone C, Supuran CT, De Simone G
Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2007 Mar 15; 17(6): 1726-1731.

Santoro F, Barone V, Improta R
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

Moccia M, Musumeci D, Valente M, Roviello GN, Sapio R, Pedone C, Bucci EM
Thermodynamic studies on PNA and PNA/DNA dendrimer formation
Nucleosides Nucleotides Nucleic Acids (ISSN: 1525-7770), 2007; 26(8-9): 1173-1176.

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.

Menchise V, De Simone G, Di Fiore A, Scozzafava A, Supuran CT
Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1, 3, 4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)1, 3, 4-thiadiazole-2-sulfon amide to human isoform II
Bioorganic & Medicinal Chemistry Letters (ISSN: 0960-894x), 2006 Dec 15; 16(24): 6204-6208.

Roviello GN, Moccia M, Sapio R, Valente M, Bucci EM, Castiglione M, Pedone C, Perretta G, Benedetti E, Musumeci D
Synthesis, Characterization And Hybridization Studies Of New Nucleo-Gamma-Peptides Based On Diaminobutyric Acid
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 829-835.

Improta R, Barone V, Scalmani G, Frisch MJ
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.

De Simone G, Vitale RM, Di Fiore A, Pedone C, Scozzafava A, Montero JL, Winum JY, Supuran CT
Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2006 Sep 7; 49(18): 5544-5551.

De Luca S, Saviano M, Della Moglie R, Digilio G, Bracco C, Aloj L, Tarallo L, Pedone C, Morelli G
Conformationally constrained CCK8 analogues obtained from a rationally designed peptide library as ligands for cholecystokinin type B receptor
Chemmedchem (ISSN: 1860-7179, 1860-7187, 1860-7187electronic), 2006 Sep; 1(9): 997-1006.

Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.

Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.

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.

Musumeci D, Valente M, Capasso D, Palumbo R, Gorlach M, Schmidtke M, Zell R, Roviello  GN, Sapio R, Pedone C, Bucci EM
A short PNA targeting coxsackievirus B3 5′-nontranslated region prevents virus-induced cytolysis
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Mar; 12(3): 161-170.

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.

Arena G, Casnati A, Contino A, Magrì A, Sansone F, Sciotto D, Ungaro R
Inclusion of naturally occurring amino acids in water soluble calix[4]arenes: A microcalorimetric and 1H NMR investigation supported by molecular modeling
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2006 Jan 21; 4(2): 243-249.

Pedone E, Saviano M, Bartolucci S, Rossi M, Ausili A, Scire A, Bertoli E, Tanfani F
Temperature-, SDS-, and pH-induced conformational changes in protein disulfide oxidoreductase from the archaeon Pyrococcus furiosus: A dynamic simulation and fourier transform infrared spectroscopic study
J Proteome Res (ISSN: 1535-3893), 2005 Nov; 4(6): 1972-1980.

Ruggiero A, Ruocco MR, Grimaldi P, Arcari P, Masullo M, Zagari A, Vitagliano L
Crystallization and preliminary X-ray crystallographic analysis of Sulfolobus solfataricus thioredoxin reductase
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309), 2005 Oct; 61: 906-909.

Di Fiore A, De Simone G, Menchise V, Pedone C, Casini A, Scozzafava A, Supuran CT
Carbonic anhydrase inhibitors: X-ray crystal structure of a benzenesulfonamide strong CA II and CA IX inhibitor bearing a pentafluorophenylaminothioureido tail in complex with isozyme II
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2005 Apr 1; 15(7): 1937-1942.

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.

Bonomo RP, Cucinotta V, Giuffrida A, Impellizzeri G, Magrì A, Pappalardo G, Rizzarelli E, Santoro AM, Tabbì G, Vagliasindi LI
A re-investigation of copper coordination in the octa-repeats region of the prion protein
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2005 Jan 7; (1): 150-158.

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.

Vitale RM, Pedone C, De Benedetti PG, Fanelli F
Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.

Saviano M, Improta R, Benedetti E, Carrozzini B, Cascarano GL, Didierjean C, Toniolo C, Crisma M
Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Apr 2; 5(4): 541-544.

Merlino A, Vitagliano L, Ceruso MA, Mazzarella L
Dynamic properties of the N-terminal swapped dimer of ribonuclease
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Apr; 86(4): 2383-2391.

Rossi F, Zanotti G, Saviano M, Iacovino R, Palladino P, Saviano G, Amodeo P, Tancredi T, Laccetti P, Corbier C, Benedetti E
New antitumour cyclic astin analogues: Synthesis, conformation and bioactivity
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2004 Feb; 10(2): 92-102.

Merlino A, Vitagliano L, Ceruso MA, Mazzarella L
Subtle functional collective motions in pancreatic-like ribonucleases: From ribonuclease A to angiogenin
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2003 Oct 1; 53(1): 101-110.

Bashan A, Zarivach R, Schluenzen F, Agmon I, Harms J, Auerbach T, Baram D, Berisio R, Bartels H, Hansen HAS, Fucini P, Wilson D, Peretz M, Kessler M, Yonath A
Ribosomal crystallography: Peptide bond formation and its inhibition
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003 Sep; 70(1): 19-41.

Peggion C, Formaggio F, Crisma M, Toniolo C, Jimenez AI, Cativiela C, Kaptein B, Broxterman QB, Saviano M, Benedetti E
Folding of peptides characterized by c3Val, a highly constrained analogue of valine
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.

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.

Langella E, Rega N, Improta R, Crescenzi O, Barone V
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.

Berisio R, Vitagliano L, Mazzarella L, Zagari A
Crystal structure of the collagen triple helix model [(Pro-Pro-Gly)10]3
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2002 Feb; 11(2): 262-270.

Benzi C, Improta R, Scalmani G, Barone V
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.

De Simone G, Menchise V, Manco G, Mandrich L, Sorrentino N, Lang D, Rossi M, Pedone C
The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon Archaeoglobus fulgidus
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2001 Nov 30; 314(3): 507-518.

Saviano G, Rossi F, Benedetti E, Pedone C, Mierke DF, Maione A, Zanotti G, Tancredi T, Saviano M
Structural consequences of metal complexation of cyclo[Pro-Phe-Phe-Ala-Xaa]2 decapeptides
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001 Mar 16; 7(6): 1176-1183.

Berisio R, Viguera A, Serrano L, Wilmanns M
Atomic resolution structure of a mutant of the spectrin SH3 domain
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2001 Feb; 57(2): 337-340.

Romanelli A, Garella I, Menchise V, Iacovino R, Saviano M, Montesarchio D, Didierjean C, Lello PD, Rossi F, Benedetti E
Crystal-state conformation of Cα, α-dialkylated peptides containing chiral β-homo-residues
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.

Orru S, Vitagliano L, Esposito L, Mazzarella L, Marino G, Ruoppolo M
Effect of deamidation on folding of ribonuclease
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2000 Dec; 9(12): 2577-2582.

Esposito L, Vitagliano L, Sica F, Sorrentino G, Zagari A, Mazzarella L
The ultrahigh resolution crystal structure of ribonuclease A containing an isoaspartyl residue: Hydration and sterochemical analysis
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2000 Mar 31; 297(3): 713-732.

Vitagliano L, Adinolfi S, Sica F, Merlino A, Zagari A, Mazzarella L
A potential allosteric subsite generated by domain swapping in bovine seminal ribonuclease
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 29; 293(3): 569-577.

Berisio R, Lamzin VS, Sica F, Wilson KS, Zagari A, Mazzarella L
Protein titration in the crystal state
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 1; 292(4): 845-854.

Vitagliano L, Adinolfi S, Riccio A, Sica F, Zagari A, Mazzarella L
Binding of a substrate analog to a domain swapping protein: X-ray structure of the complex of bovine seminal ribonuclease with uridylyl(2 ', 5 ')adenosine
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1998 Sep; 7(8): 1691-1699.

Bonomo RP, Cucinotta V, D'Alessandro F, Impellizzeri G, Maccarrone G, Rizzarelli E, Vecchio G, Carima L, Corradini R, Sartor G, Marchelli R
Chiral recognition by the copper(ii) complex of 6-deoxy-6-n-(2 - methylaminopyridine)-β-cyclodextrin
Chirality (ISSN: 0899-0042), 1997; 9(4): 341-349.

Lombardi A, D'Auria G, Saviano M, Maglio O, Nastri F, Quartara L, Pedone C, Pavone V
Bicyclic Peptides As Type I/Type Ii Beta-Turn Scaffolds
Biopolym Pept Sci Sect, 1996; 40(5): 505-518.

Rossi F, Saviano M, Di Talia P, Di Blasio B, Pedone C, Zanotti G, Mosca M, Saviano G, Tancredi T, Ziegler K, Benedetti E
Solution and solid state structure of an aib-containing cyclodecapeptide inhibiting the cholate uptake in hepatocytes
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1996; 40(5): 465-478.

Saviano M, Rossi F, Filizola M, Isernia C, Di Blasio B, Benedetti E, Pedone C, Siemion IZ, Pedyczak A
Bioactive peptides: conformational studies of [Tyr4] cyclolinopeptide
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1995 Oct; 26(12): 453-460.

Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.

Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.

Pavone V, Di Blasio B, Lombardi A, Maglio O, Isernia C, Pedone C, Benedetti E, Altmann E, Mutter M
Non coded C alpha, alpha-disubstituted amino acids. X-ray diffraction analysis of a dipeptide containing (S)-alpha-methylserine
Int J Pept Protein Res (ISSN: 0367-8377, 0367-8377print, 0367-8377linking), 1993 Jan; 41(1): 15-20.

Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.

Pavone V, Lombardi A, D'Auria G, Saviano M, Nastri F, Paolillo L, Di Blasio B, Pedone C
β-Alanine containing peptides: A novel molecular tool for the design of γ-turns
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1992 Feb; 32(2): 173-184.