De Luca S, Digilio G, Verdoliva V, Saviano M, Menchise V, Tovillas P, Jimenez-oses G, Peregrina JM
A Late-Stage Synthetic Approach to Lanthionine-Containing Peptides via S-Alkylation on Cyclic Sulfamidates Promoted by Molecular Sieves
Org Lett (ISSN: 1523-7052electronic, 1523-7052linking), 2018 Nov 14; N/D: N/D-N/D.

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, 2018 Sep; 75: 3283-3296.

Rega C, Russo R, Foca A, Sandomenico A, Iaccarino E, Raimondo D, Milanetti E, Tornatore L, Franzoso G, Pedone PV, Ruvo M, Chambery A
Probing the interaction interface of the GADD45beta/MKK7 and MKK7/DTP3 complexes by chemical cross-linking mass spectrometry
Int J Biol Macromol (ISSN: 1879-0003electronic, 0141-8130linking), 2018 Jul 15; 114: 114-123.

Calce E, Digilio G, Menchise V, Saviano M, De Luca S
Chemoselective Glycosylation of Peptides through S-Alkylation Reaction
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Apr 20; 24(23): 6231-6238.

Russo R, Rega C, Caporale A, Tonon G, Scaramuzza S, Selis F, Ruvo M, Chambery A
Ultra-performance liquid chromatography/multiple reaction monitoring mass spectrometry quantification of trastuzumab in human serum by selective monitoring of a specific peptide marker from the antibody complementarity-determining regions
Rapid Commun Mass Spectrom (ISSN: 1097-0231electronic, 0951-4198linking), 2017 Jul 30; 31(14): 1184-1192.

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: 1538-0254electronic, 0739-1102linking), 2016 Dec; N/D: 1-12.

Calce E, De Luca S
The Cysteine S-Alkylation Reaction as a Synthetic Method to Covalently Modify Peptide Sequences
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2016 Aug 19; 22: 1-11.

Calce E, De Luca S
Microwave heating in peptide side chain modification via cysteine alkylation
Amino Acids (ISSN: 1438-2199electronic, 0939-4451linking), 2016 Jun 28; 48: 2267-2271.

Calce E, Leone M, Mercurio FA, Monfregola L, De Luca S
Solid-Phase S-Alkylation Promoted by Molecular Sieves
Org Lett (ISSN: 1523-7052electronic, 1523-7052linking, 1523-7060), 2015 Nov 20; 17(22): 5646-5649.

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, 1768-3254electronic), 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), 2015 Jan 12; 33(10): 2173-2179.

Troise AD, Fiore A, Roviello GN, Monti SM, Fogliano V
Simultaneous quantification of amino acids and Amadori products in foods through ion-pairing liquid chromatography-high-resolution mass spectrometry
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2015 Jan; 47(1): 111-124.

Improta R, Barone V
Excited States behavior of nucleobases in solution: insights from computational studies
Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.

Messori L, Marzo T, Merlino A
Interactions of carboplatin and oxaliplatin with proteins: Insights from X-ray structures and mass spectrometry studies of their ribonuclease A adducts
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2015; N/D: N/D-N/D.

Carbonniere P, Pouchan C, Improta R
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.

Milardi D, Pappalardo M
Molecular dynamics: New advances in drug discovery
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015; 91: 1-3.

Lolicato F, Raudino A, Milardi D, La Rosa C
Resveratrol interferes with the aggregation of membrane-bound human-IAPP: A molecular dynamics study
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015; 92: 876-881.

Calce E, Leone M, Monfregola L, De Luca S
Lipidated Peptides Via Post-Synthetic Thioalkylation Promoted By Molecular Sieves
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2014; 46(8): 1899-1905.

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; 16(5): 1868-1874.

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
Biochim Biophys Acta (ISSN: 0005-2736, 0006-3002e), 2013 Nov; 1828(11): 2637-2645.

Squeglia F, Romanò MF, 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.

Calce E, Leone M, Monfregola L, De Luca S
Chemical Modifications Of Peptide Sequences Via S-Alkylation Reaction
Org Lett (ISSN: 1523-7060, 1523-7052, 1523-7052electronic), 2013; 15(20): 5354-5357.

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
Molecular Biosystems (ISSN: 1742-206x, 1742-2206), 2013; 9(11): 2835-2841.

Tamburino R, Severino V, Sandomenico A, Ruvo M, Parente A, Chambery A, Di Maro A
De novo sequencing and characterization of a novel Bowman Birk inhibitor from Lathyrus sativus L. seeds by electrospray mass spectrometry
(ISSN: 1742-206x), 2012 Oct 30; 8(12): 3232-3241.

Monfregola L, Leone M, Calce E,  de Luca S
Postsynthetic modification of peptides via chemoselective N-alkylation of their side chains
Org Lett (ISSN: 1523-7060, 1523-7052, 1523-7052electronic), 2012 Apr 6; 14(7): 1664-1667.

Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.

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.

Monfregola L, De Luca S
Synthetic strategy for side chain mono-N-alkylation of Fmoc-amino acids promoted by molecular sieves
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2011 Oct; 41(4): 981-990.

Spoto G, Grasso G
Spatially resolved mass spectrometry in the study of art and archaeological objects
Trac Trends In Analytical Chemistry (ISSN: 0165-9936), 2011 Jun; 30(6): 856-863.

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.

Chambery A, Severino V, Di Maro A, D'Aniello A, Ruvo M, Parente A
Quantification of thyrotropin-releasing hormone by liquid chromatography-electrospray mass spectrometry
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2010 Apr; 38(4): 1031-1041.

Giurato P, Candura A, Grasso G, Spoto G
In situ identification of organic components of ink used in books from the 1900s by atmospheric pressure matrix assisted laser desorption ionization mass spectrometry
Appl Phys A (ISSN: 0947-8396), 2009 Nov; 97(2): 263-269.

Grasso G, Rizzarelli E, Spoto G
The proteolytic activity of insulin-degrading enzyme: a mass spectrometry study
J Mass Spectrom Journal Of Mass Spectrometry (ISSN: 1096-9888, 1076-5174), 2009 May; 44(5): 735-741.

Grasso G, Bush AI, D'Agata R, Rizzarelli E, Spoto G
Enzyme solid-state support assays: a surface plasmon resonance and mass spectrometry coupled study of immobilized insulin degrading enzyme
Eur Biophys J (ISSN: 1432-1017, 0175-7571), 2009 Apr; 38(4): 407-414.

Giordano D, Boechi L, Vergara A, Marti MA, Samuni U, Dantsker D, Grassi L, Estrin DA, Friedman JM, Mazzarella L, Di Prisco G, Verde C
The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species - oxygen-binding equilibria, kinetics and molecular dynamics
Febs Journal (ISSN: 1742-464x), 2009 Apr; 276(8): 2266-2277.

Vitagliano L, Ruggiero A, Pedone C, Berisio R
Molecular dynamics studies of the P pilus rod subunit PapA
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 192-199.

Grasso G, D'Urso L, Messina E, Cataldo F, Puglisi O, Spoto G, Compagnini G
A mass spectrometry and surface enhanced Raman spectroscopy study of the interaction between linear carbon chains and noble metals
Carbon (ISSN: 0008-6223), 2009; 47(11): 2611-2619.

Vitagliano L, Esposito L, Pedone C, De Simone A
Stability of single sheet GNNQQNY aggregates analyzed by replica exchange molecular dynamics: antiparallel versus parallel association
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Dec 26; 377(4): 1036-1041.

Milardi D, Pappalardo M, Pannuzzo M, Grasso DM, Rosa CL
The role of the Cys2-Cys7 disulfide bridge in the early steps of Islet amyloid polypeptide aggregation: A molecular dynamics study
Chemical Physics Letters (ISSN: 0009-2614), 2008 Oct 1; 463(4-6): 396-399.

De Simone A, Esposito L, Pedone C, Vitagliano L
Insights into stability and toxicity of amyloid-like oligomers by replica exchange molecular dynamics analyses
Biophysical Journal (ISSN: 1542-0086, 0006-3495), 2008 Sep 15; 95(4): 1965-1973.

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

Licciardello MP, D'Agata R, Grasso G, Simone S, Spoto G
Atmospheric Pressure Laser Desorption Mass Spectrometry based methods for the study of traditional painting materials
Lasers Conserv Artworks Proc Int Conf Lacona Vii (ISSN: 9780-4154), 2008; N/D: 67-72.

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.

Pietropaolo A, Raiola L, Muccioli L, Tiberio G, Zannoni C, Fattorusso R, Isernia C, La Mendola D, Pappalardo G, Rizzarelli E
An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution
Chemical Physics Letters (ISSN: 0009-2614), 2007 Jul 6; 442(1-3): 110-118.

Vitagliano L, Ruggiero A, Pedone C, Berisio R
A Molecular Dynamics Study of Pilus Subunits: Insights into Pilus Biogenesis
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2007 Apr 6; 367(4): 935-941.

Pappalardo M, Milardi D, Grasso D, La Rosa C
Steered molecular dynamics studies reveal different unfolding pathways of prions from mammalian and non-mammalian species
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(6): 901-905.

D'Agata R, Grasso G, Parlato S, Simone S, Spoto G
The use of atmospheric pressure laser desorption mass spectrometry for the study of iron-gall ink
Appl Phys A (ISSN: 0947-8396), 2007; 89(1): 91-95.

Esposito L, Pedone C, Vitagliano L
Molecular dynamics analyses of cross-beta-spine steric zipper models: beta-sheet twisting and aggregation
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2006 Sep 1; 103(31): 11533-11538.

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, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.

Esposito L, Daggett V
Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.

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.

Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.

Pappalardo M, Milardi D, Grasso DM, La Rosa C
Free energy perturbation and molecular dynamics calculations of copper binding to azurin
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.

Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
Global and local motions in ribonuclease A: A molecular dynamics study
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.

Monti SM, Gallo M, Ferracane R, Borrelli RC, Ritieni A, Greco ML, Graniti A, Fogliano V
Analysis of bacterial lipodepsipeptides by matrix-assisted laser desorption/ionisation time-of-flight and high-performance liquid chromatography with electrospray mass spectrometry
Rapid Commun Mass Spectrom (ISSN: 0951-4198, 1097-0231electronic), 2001; 15(8): 623-628.

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.