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Items: 1 to 50 of 88

1.

Embedding calix[4]resorcinarenes in liposomes: Experimental and computational investigation of the effect of resorcinarene inclusion on liposome properties and stability.

Zappacosta R, Aschi M, Ammazzalorso A, Di Profio P, Fontana A, Siani G.

Biochim Biophys Acta Biomembr. 2019 Jun 1;1861(6):1252-1259. doi: 10.1016/j.bbamem.2019.04.010. Epub 2019 Apr 25.

PMID:
31028721
2.

Effect of the Incorporation of Functionalized Cyclodextrins in the Liposomal Bilayer.

Zappacosta R, Cornelio B, Pilato S, Siani G, Estour F, Aschi M, Fontana A.

Molecules. 2019 Apr 9;24(7). pii: E1387. doi: 10.3390/molecules24071387.

3.

Kinetic Profile and Molecular Dynamic Studies Show that Y229W Substitution in an NDM-1/L209F Variant Restores the Hydrolytic Activity of the Enzyme toward Penicillins, Cephalosporins, and Carbapenems.

Piccirilli A, Brisdelli F, Aschi M, Celenza G, Amicosante G, Perilli M.

Antimicrob Agents Chemother. 2019 Mar 27;63(4). pii: e02270-18. doi: 10.1128/AAC.02270-18. Print 2019 Apr.

PMID:
30917978
4.

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory.

Zanetti-Polzi L, Del Galdo S, Daidone I, D'Abramo M, Barone V, Aschi M, Amadei A.

Phys Chem Chem Phys. 2018 Oct 7;20(37):24369-24378. doi: 10.1039/c8cp04190c. Epub 2018 Sep 14.

PMID:
30215645
5.

Correction to Synthesis of 2-acylindoles via Ag- and Cu-Catalyzed anti-Michael Hydroamination of β-(2-Aminophenyl)-α,β-ynones: Experimental Results and DFT Calculations.

Rode ND, Abdalghani I, Arcadi A, Aschi M, Chiarini M, Marinelli F.

J Org Chem. 2018 Aug 3;83(15):8802. doi: 10.1021/acs.joc.8b01697. Epub 2018 Jul 13. No abstract available.

PMID:
30004701
6.

Synthesis of 2-Acylindoles via Ag- and Cu-Catalyzed anti-Michael Hydroamination of β-(2-Aminophenyl)-α,β-ynones: Experimental Results and DFT Calculations.

Rode ND, Abdalghani I, Arcadi A, Aschi M, Chiarini M, Marinelli F.

J Org Chem. 2018 Jun 15;83(12):6354-6362. doi: 10.1021/acs.joc.8b00508. Epub 2018 May 24. Erratum in: J Org Chem. 2018 Aug 3;83(15):8802.

PMID:
29757636
7.

An Unprecedented Retro-Mumm Rearrangement Revealed by ESI-MS/MS, IRMPD Spectroscopy, and DFT Calculations.

Iacobucci C, Reale S, Aschi M, Oomens J, Berden G, De Angelis F.

Chemistry. 2018 May 11;24(27):7026-7032. doi: 10.1002/chem.201800347. Epub 2018 Apr 26.

PMID:
29517821
8.

P174E Substitution in GES-1 and GES-5 β-Lactamases Improves Catalytic Efficiency toward Carbapenems.

Piccirilli A, Mercuri PS, Galleni M, Aschi M, Matagne A, Amicosante G, Perilli M.

Antimicrob Agents Chemother. 2018 Apr 26;62(5). pii: e01851-17. doi: 10.1128/AAC.01851-17. Print 2018 May.

9.

Exploring the role of L209 residue in the active site of NDM-1 a metallo-β-lactamase.

Marcoccia F, Leiros HS, Aschi M, Amicosante G, Perilli M.

PLoS One. 2018 Jan 2;13(1):e0189686. doi: 10.1371/journal.pone.0189686. eCollection 2018.

10.

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study.

Daidone I, Amadei A, Aschi M, Zanetti-Polzi L.

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Mar 5;192:451-457. doi: 10.1016/j.saa.2017.11.031. Epub 2017 Nov 16.

PMID:
29212059
11.

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

Carrillo-Parramon O, Del Galdo S, Aschi M, Mancini G, Amadei A, Barone V.

J Chem Theory Comput. 2017 Nov 14;13(11):5506-5514. doi: 10.1021/acs.jctc.7b00341. Epub 2017 Oct 6.

PMID:
28933839
12.

Alternative Electron-Transfer Channels Ensure Ultrafast Deactivation of Light-Induced Excited States in Riboflavin Binding Protein.

Zanetti-Polzi L, Aschi M, Amadei A, Daidone I.

J Phys Chem Lett. 2017 Jul 20;8(14):3321-3327. doi: 10.1021/acs.jpclett.7b01575. Epub 2017 Jul 7.

PMID:
28665138
13.

Crabrolin, a natural antimicrobial peptide: structural properties.

Aschi M, Bozzi A, Luzi C, Bouchemal N, Sette M.

J Pept Sci. 2017 Sep;23(9):693-700. doi: 10.1002/psc.3013. Epub 2017 Jun 5.

PMID:
28580755
14.

Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model.

Aschi M, Barone V, Carlotti B, Daidone I, Elisei F, Amadei A.

Phys Chem Chem Phys. 2016 Oct 19;18(41):28919-28931.

PMID:
27725986
15.

Visualizing Excited-State Dynamics of a Diaryl Thiophene: Femtosecond Stimulated Raman Scattering as a Probe of Conjugated Molecules.

Batignani G, Pontecorvo E, Ferrante C, Aschi M, Elles CG, Scopigno T.

J Phys Chem Lett. 2016 Aug 4;7(15):2981-8. doi: 10.1021/acs.jpclett.6b01137. Epub 2016 Jul 21.

PMID:
27428853
16.

The Perfect Enzyme : Revisiting the Modelling of Initial Proton Transfer in Triosephosphate Isomerase.

Aschi M, Amadei A.

Theor Biol Forum. 2016 Jan 1;109(1-2):13-36. doi: 10.19272/201611402002.

PMID:
29513350
17.

A few key residues determine the high redox potential shift in azurin mutants.

Zanetti-Polzi L, Bortolotti CA, Daidone I, Aschi M, Amadei A, Corni S.

Org Biomol Chem. 2015 Dec 7;13(45):11003-13. doi: 10.1039/c5ob01819f. Epub 2015 Sep 18.

PMID:
26381463
18.

Folding propensity of anoplin: A molecular dynamics study of the native peptide and four mutated isoforms.

Aschi M, Luzi C, Fiorillo A, Bozzi A.

Biopolymers. 2015 Dec;103(12):692-701. doi: 10.1002/bip.22714.

PMID:
26285653
19.

Essential dynamics for the study of microstructures in liquids.

D'Alessando M, Amadei A, Stener M, Aschi M.

J Comput Chem. 2015 Mar 5;36(6):399-407. doi: 10.1002/jcc.23814. Epub 2014 Dec 24.

PMID:
25537730
20.

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.

Piacente G, Amadei A, D'Abramo M, Daidone I, Aschi M.

Phys Chem Chem Phys. 2014 Oct 14;16(38):20624-38. doi: 10.1039/c4cp02422b. Epub 2014 Aug 26.

PMID:
25157909
21.

Structural basis of the transactivation deficiency of the human PPARγ F360L mutant associated with familial partial lipodystrophy.

Lori C, Pasquo A, Montanari R, Capelli D, Consalvi V, Chiaraluce R, Cervoni L, Loiodice F, Laghezza A, Aschi M, Giorgi A, Pochetti G.

Acta Crystallogr D Biol Crystallogr. 2014 Jul;70(Pt 7):1965-76. doi: 10.1107/S1399004714009638. Epub 2014 Jun 29.

PMID:
25004973
23.

P-113 peptide: New experimental evidences on its biological activity and conformational insights from molecular dynamics simulations.

Di Giampaolo A, Luzi C, Casciaro B, Bozzi A, Mangoni ML, Aschi M.

Biopolymers. 2014 Mar;102(2):159-67. doi: 10.1002/bip.22452.

PMID:
24347202
24.

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.

D'Alessandro M, Aschi M, Mazzuca C, Palleschi A, Amadei A.

J Chem Phys. 2013 Sep 21;139(11):114102. doi: 10.1063/1.4821003. Erratum in: J Chem Phys. 2013 Oct 7;139(13):139902.

PMID:
24070274
25.

Simulation of the amide I infrared spectrum in photoinduced peptide folding/unfolding transitions.

Zanetti-Polzi L, Aschi M, Amadei A, Daidone I.

J Phys Chem B. 2013 Oct 17;117(41):12383-90. doi: 10.1021/jp406708p. Epub 2013 Oct 3.

PMID:
24044356
26.

On the structural affinity of macromolecules with different biological properties: molecular dynamics simulations of a series of TEM-1 mutants.

Giampaolo AD, Mazza F, Daidone I, Amicosante G, Perilli M, Aschi M.

Biochem Biophys Res Commun. 2013 Jul 12;436(4):666-71. doi: 10.1016/j.bbrc.2013.06.013. Epub 2013 Jun 12.

PMID:
23770365
27.

An integrated computational approach to rationalize the activity of non-zinc-binding MMP-2 inhibitors.

Di Pizio A, Agamennone M, Aschi M.

PLoS One. 2012;7(11):e47774. doi: 10.1371/journal.pone.0047774. Epub 2012 Nov 8.

28.

Structural and dynamical properties of KTS-disintegrins: A comparison between Obtustatin and Lebestatin.

Daidone I, Aschi M, Patamia M, Bozzi A, Petruzzelli R.

Biopolymers. 2013 Jan;99(1):47-54. doi: 10.1002/bip.22138.

PMID:
23097229
29.

The reversible opening of water channels in cytochrome c modulates the heme iron reduction potential.

Bortolotti CA, Amadei A, Aschi M, Borsari M, Corni S, Sola M, Daidone I.

J Am Chem Soc. 2012 Aug 22;134(33):13670-8. doi: 10.1021/ja3030356. Epub 2012 Aug 9.

PMID:
22873369
30.

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations.

Rimola A, Aschi M, Orlando R, Ugliengo P.

J Am Chem Soc. 2012 Jul 4;134(26):10899-910. doi: 10.1021/ja302262y. Epub 2012 Jun 20.

PMID:
22680347
31.

Cyclochiral resorcin[4]arenes as effective enantioselectors in the gas phase.

Fraschetti C, Letzel MC, Paletta M, Mattay J, Speranza M, Filippi A, Aschi M, Rozhenko AB.

J Mass Spectrom. 2012 Jan;47(1):72-8. doi: 10.1002/jms.2028.

PMID:
22282092
32.

A general theoretical model for electron transfer reactions in complex systems.

Amadei A, Daidone I, Aschi M.

Phys Chem Chem Phys. 2012 Jan 28;14(4):1360-70. doi: 10.1039/c1cp22309g. Epub 2011 Dec 9.

PMID:
22158942
33.

New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.

Zanetti Polzi L, Amadei A, Aschi M, Daidone I.

J Am Chem Soc. 2011 Aug 3;133(30):11414-7. doi: 10.1021/ja2028662. Epub 2011 Jul 8.

PMID:
21692535
34.

Modeling of chemical reactions in micelle: water-mediated keto-enol interconversion as a case study.

Marracino P, Amadei A, Apollonio F, d'Inzeo G, Liberti M, di Crescenzo A, Fontana A, Zappacosta R, Aschi M.

J Phys Chem B. 2011 Jun 30;115(25):8102-11. doi: 10.1021/jp2018567. Epub 2011 Jun 7.

PMID:
21648425
35.

Chirality transfer from a single chiral molecule to 2D superstructures in alaninol on the Cu(100) surface.

Contini G, Gori P, Ronci F, Zema N, Colonna S, Aschi M, Palma A, Turchini S, Catone D, Cricenti A, Prosperi T.

Langmuir. 2011 Jun 21;27(12):7410-8. doi: 10.1021/la200110r. Epub 2011 May 23.

PMID:
21604683
36.

Structural modifications of ionic liquid surfactants for improving the water dispersibility of carbon nanotubes: an experimental and theoretical study.

Di Crescenzo A, Aschi M, Del Canto E, Giordani S, Demurtas D, Fontana A.

Phys Chem Chem Phys. 2011 Jun 21;13(23):11373-83. doi: 10.1039/c1cp20140a. Epub 2011 May 16.

PMID:
21584329
37.

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments.

Mancini G, Zazza C, Aschi M, Sanna N.

Phys Chem Chem Phys. 2011 Feb 14;13(6):2342-9. doi: 10.1039/c0cp01773f. Epub 2010 Dec 6.

PMID:
21132200
38.

The role of disulfide bonds and N-terminus in the structural properties of hepcidins: insights from molecular dynamics simulations.

Aschi M, Bozzi A, Di Bartolomeo R, Petruzzelli R.

Biopolymers. 2010 Oct;93(10):917-26. doi: 10.1002/bip.21499.

PMID:
20564056
39.

Structural insight into peroxisome proliferator-activated receptor gamma binding of two ureidofibrate-like enantiomers by molecular dynamics, cofactor interaction analysis, and site-directed mutagenesis.

Pochetti G, Mitro N, Lavecchia A, Gilardi F, Besker N, Scotti E, Aschi M, Re N, Fracchiolla G, Laghezza A, Tortorella P, Montanari R, Novellino E, Mazza F, Crestani M, Loiodice F.

J Med Chem. 2010 Jun 10;53(11):4354-66. doi: 10.1021/jm9013899.

PMID:
20462215
40.

Computational study on compound I redox-active species in horseradish peroxydase enzyme: conformational fluctuations and solvation effects.

Zazza C, Palma A, Sanna N, Tatoli S, Aschi M.

J Phys Chem B. 2010 May 27;114(20):6817-24. doi: 10.1021/jp101033w.

PMID:
20438084
41.

Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method.

Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L.

J Phys Chem B. 2010 May 27;114(20):7002-8. doi: 10.1021/jp908525s.

PMID:
20433181
42.

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution.

Zazza C, Mancini G, Amadei A, Sanna N, Aschi M.

Phys Chem Chem Phys. 2010 May 14;12(18):4552-4. doi: 10.1039/b926627e. Epub 2010 Mar 5.

PMID:
20428532
43.

Liposome destabilization by a 2,7-diazapyrenium derivative through formation of transient pores in the lipid bilayer.

Zappacosta R, Semeraro M, Baroncini M, Silvi S, Aschi M, Credi A, Fontana A.

Small. 2010 Apr 23;6(8):952-9. doi: 10.1002/smll.200902306.

PMID:
20333693
44.

Charge transfer equilibria of aqueous single stranded DNA.

D'Abramo M, Aschi M, Amadei A.

Phys Chem Chem Phys. 2009 Dec 7;11(45):10614-8. doi: 10.1039/b915312h. Epub 2009 Oct 28.

PMID:
20145806
45.

Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.

Amadei A, Daidone I, Di Nola A, Aschi M.

Curr Opin Struct Biol. 2010 Apr;20(2):155-61. doi: 10.1016/j.sbi.2010.01.001. Epub 2010 Jan 29. Review.

PMID:
20116996
46.

Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe.

Aschi M, Fontana A, Di Meo EM, Zazza C, Amadei A.

J Phys Chem B. 2010 Feb 11;114(5):1915-24. doi: 10.1021/jp909465f.

PMID:
20078086
47.

Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.

Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M.

Bioorg Med Chem Lett. 2009 Aug 1;19(15):4026-30. doi: 10.1016/j.bmcl.2009.06.027. Epub 2009 Jun 13.

PMID:
19560921
48.
49.

Theoretical characterization of electronic states in interacting chemical systems.

Amadei A, D'Alessandro M, D'Abramo M, Aschi M.

J Chem Phys. 2009 Feb 28;130(8):084109. doi: 10.1063/1.3080887.

PMID:
19256599
50.

The role of arginine 38 in horseradish peroxidase enzyme revisited: a computational investigation.

Tatoli S, Zazza C, Sanna N, Palma A, Aschi M.

Biophys Chem. 2009 Apr;141(1):87-93. doi: 10.1016/j.bpc.2008.12.015. Epub 2009 Jan 15.

PMID:
19178992

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