Works by Aschi, Massimiliano

Results: 59

Revisiting the "Cluster‐In‐Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70144

By:

Arra, Srilatha;
Daidone, Isabella;
Aschi, Massimiliano

Publication type:

Article

Vibrational circular dichroism of plasmonic nanostructures embedding chiral drugs.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97383-8

By:

Adhikary, Raju;
Venturi, Matteo;
Salvitti, Giovanna;
Sahoo, Ambaresh;
Ferrante, Carino;
Benassi, Paola;
Di Stasio, Francesco;
Toma, Andrea;
Altug, Hatice;
Aschi, Massimiliano;
Marini, Andrea

Publication type:

Article

Front Cover: Unrevealing the Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation (Chem. Eur. J. 29/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 29, p. 1, doi. 10.1002/chem.202401618

By:

Palombi, Laura;
Monti, Marta;
Scarel, Erica;
Morlacci, Valerio;
Stener, Mauro;
Aschi, Massimiliano

Publication type:

Article

Unrevealing the Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 29, p. 1, doi. 10.1002/chem.202400232

By:

Palombi, Laura;
Monti, Marta;
Scarel, Erica;
Morlacci, Valerio;
Stener, Mauro;
Aschi, Massimiliano

Publication type:

Article

Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II.

Published in:

Angewandte Chemie, 2023, v. 135, n. 16, p. 1, doi. 10.1002/ange.202216276

By:

Capone, Matteo;
Sirohiwal, Abhishek;
Aschi, Massimiliano;
Pantazis, Dimitrios A.;
Daidone, Isabella

Publication type:

Article

Amino Acid Replacement at Position 228 Induces Fluctuation in the Ω-Loop of KPC-3 and Reduces the Affinity against Oxyimino Cephalosporins: Kinetic and Molecular Dynamics Studies.

Published in:

Catalysts (2073-4344), 2020, v. 10, n. 12, p. 1474, doi. 10.3390/catal10121474

By:

Piccirilli, Alessandra;
Brisdelli, Fabrizia;
Docquier, Jean Denis;
Aschi, Massimiliano;
Cherubini, Sabrina;
De Luca, Filomena;
Matagne, André;
Amicosante, Gianfranco;
Perilli, Mariagrazia

Publication type:

Article

Crabrolin, a natural antimicrobial peptide: structural properties.

Published in:

Journal of Peptide Science, 2017, v. 23, n. 9, p. 693, doi. 10.1002/psc.3013

By:

Aschi, Massimiliano;
Bozzi, Argante;
Luzi, Carla;
Bouchemal, Nadia;
Sette, Marco

Publication type:

Article

Molecular dynamics simulation of Leishmania major surface metalloprotease GP63 (leishmanolysin).

Published in:

Proteins, 2006, v. 64, n. 2, p. 385, doi. 10.1002/prot.21009

By:

Bianchini, Gianluca;
Bocedi, Alessio;
Ascenzi, Paolo;
Gavuzzo, Enrico;
Mazza, Fernando;
Aschi, Massimiliano

Publication type:

Article

Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study.

Published in:

ChemPhysChem, 2005, v. 6, n. 4, p. 681, doi. 10.1002/cphc.200400493

By:

Carla Di Teodoro;
Massimiliano Aschi;
Andrea Amadei;
Danilo Roccatano;
Francesco Malatesta;
Luca Ottaviano

Publication type:

Article

Theoretical Characterisation of the Electronic Excitation in Liquid Water.

Published in:

ChemPhysChem, 2005, v. 6, n. 1, p. 53, doi. 10.1002/cphc.200400265

By:

Aschi, Massimiliano;
D′Abramo, Marco;
Di Teodoro, Carla;
Di Nola, Alfredo;
Amadei, Andrea

Publication type:

Article

Diastereoselective Synthesis of High Functionalized 4‐Imidazolidinone‐Tetrahydro‐β‐Carboline Hybrids via Divergent Post‐Ugi Transformation.

Published in:

Advanced Synthesis & Catalysis, 2024, v. 366, n. 10, p. 2376, doi. 10.1002/adsc.202400133

By:

Morlacci, Valerio;
Arcadi, Antonio;
Aschi, Massimiliano;
Chiarini, Marco;
Demitri, Nicola;
Lamba, Doriano;
Momoli, Caterina;
Palombi, Laura;
Vece, Vito

Publication type:

Article

Reaction of β‐(2‐aminophenyl)‐α,β‐Ynones with Tosyl Isocyanate: Experimental and Computational Investigations.

Published in:

Advanced Synthesis & Catalysis, 2018, v. 360, n. 19, p. 3672, doi. 10.1002/adsc.201800733

By:

Rode, Navnath D.;
Aschi, Massimiliano;
Chiarini, Marco;
Del Vecchio, Luana;
Marinelli, Fabio;
Arcadi, Antonio

Publication type:

Article

Mechanistic Aspects of F<sup>+</sup> Transfer Reactions: A Model Study in the Gas Phase.

Published in:

Chemistry - A European Journal, 1998, v. 4, n. 11, p. 2366, doi. 10.1002/(SICI)1521-3765(19981102)4:11<2366::AID-CHEM2366>3.0.CO;2-Z

By:

Aschi, Massimiliano;
Grandinetti, Felice;
Vinciguerra, Vittorio

Publication type:

Article

Lifetimes of Gaseous Ion-Neutral Complexes: The Rate of Isotopic Scrambling within Ethyl Ions as an Internal Clock.

Published in:

Chemistry - A European Journal, 1998, v. 4, n. 8, p. 1535, doi. 10.1002/(SICI)1521-3765(19980807)4:8<1535::AID-CHEM1535>3.0.CO;2-H

By:

Aschi, Massimiliano;
Attinà, Marina;
Cacace, Fulvio

Publication type:

Article

Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics.

Published in:

Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 5, p. 329, doi. 10.1007/s10822-005-7003-0

By:

Roccatano, Danilo;
Sbardella, Gianluca;
Aschi, Massimiliano;
Amicosante, Gianfranco;
Bossa, Cecilia;
Di Nola, Alfredo;
Mazza, Fernando

Publication type:

Article

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

Published in:

PLoS ONE, 2018, v. 13, n. 1, p. 1, doi. 10.1371/journal.pone.0189686

By:

Marcoccia, Francesca;
Leiros, Hanna-Kirsti S.;
Aschi, Massimiliano;
Amicosante, Gianfranco;
Perilli, Mariagrazia

Publication type:

Article

Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 16, p. 1, doi. 10.1002/anie.202216276

By:

Capone, Matteo;
Sirohiwal, Abhishek;
Aschi, Massimiliano;
Pantazis, Dimitrios A.;
Daidone, Isabella

Publication type:

Article

Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.

Published in:

Protein Science: A Publication of the Protein Society, 2004, v. 13, n. 11, p. 2979, doi. 10.1110/ps.04863104

By:

Coiro, Vincenza M.;
Di Nola, Alfredo;
Vanoni, Maria A.;
Aschi, Massimiliano;
Coda, Alessandro;
Curti, Bruno;
Roccatano, Danilo

Publication type:

Article

Ethyl 2-(12-Oxo-10,12-dihydroisoindolo[1,2-b] Quinazolin-10-yl) Acetate.

Published in:

Molbank, 2023, v. 2023, n. 2, p. M1628, doi. 10.3390/M1628

By:

Morlacci, Valerio;
Aschi, Massimiliano;
Chiarini, Marco;
Massa, Antonio;
Arcadi, Antonio;
Palombi, Laura

Publication type:

Article

On the Statistical Regime, Coherence versus Incoherence and Ergodicity of Quantum Vibrational Trajectories in Soft Condensed Molecular Systems.

Published in:

ChemPhysChem, 2024, v. 25, n. 10, p. 1, doi. 10.1002/cphc.202300969

By:

Amadei, Andrea;
Aschi, Massimiliano

Publication type:

Article

Liposome Destabilization by a 2,7-Diazapyrenium Derivative Through Formation of Transient Pores in the Lipid Bilayer.

Published in:

Small, 2010, v. 6, n. 8, p. 952, doi. 10.1002/smll.200902306

By:

Zappacosta, Romina;
Semeraro, Monica;
Baroncini, Massimo;
Silvi, Serena;
Aschi, Massimiliano;
Credi, Alberto;
Fontana, Antonella

Publication type:

Article

Essential Dynamics for the Study of Microstructures in Liquids.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 6, p. 399, doi. 10.1002/jcc.23814

By:

D'Alessando, Maira;
Amadei, Andrea;
Stener, Mauro;
Aschi, Massimiliano

Publication type:

Article

Conformational fluctuations and electronic properties in myoglobin.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 974

By:

Massimiliano Aschi;
Costantino Zazza;
Riccardo Spezia;
Cecilia Bossa;
Alfredo Di Nola;
Maurizio Paci;
Andrea Amadei

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 27, p. 7026, doi. 10.1002/chem.201800347

By:

Iacobucci, Claudio;
Reale, Samantha;
Aschi, Massimiliano;
Oomens, Jos;
Berden, Giel;
De Angelis, Francesco

Publication type:

Article

Electrocatalytic Hydrogen Evolution Reaction Enabling Cyanation of Electron‐poor Carbons with Acetone Cyanohydrin.

Published in:

European Journal of Organic Chemistry, 2024, v. 27, n. 22, p. 1, doi. 10.1002/ejoc.202400236

By:

Morlacci, Valerio;
Momoli, Caterina;
Ndrita, Meklind;
Aschi, Massimiliano;
Arcadi, Antonio;
Palombi, Laura

Publication type:

Article

FBeNg<sup>+</sup> (Ng=He, Ne, Ar): Suitable Cations for Salts of the Lightest Noble Gases?

Published in:

Angewandte Chemie International Edition, 2000, v. 39, n. 9, p. 1690, doi. 10.1002/(SICI)1521-3773(20000502)39:9<1690::AID-ANIE1690>3.0.CO;2-H

By:

Aschi, Massimiliano;
Grandinetti, Felice

Publication type:

Article

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

Published in:

Journal of Mass Spectrometry, 2012, v. 47, n. 1, p. 72, doi. 10.1002/jms.2028

By:

Fraschetti, Caterina;
Letzel, Matthias C.;
Paletta, Marlene;
Mattay, Jochen;
Speranza, Maurizio;
Filippi, Antonello;
Aschi, Massimiliano;
Rozhenko, Alexander B.

Publication type:

Article

Reaction diastereoselectivity of chiral aminoalcohols/[Co(II)NO.

Published in:

Journal of Mass Spectrometry, 2009, v. 44, n. 7, p. 1038, doi. 10.1002/jms.1577

By:

Aschi, Massimiliano;
Fraschetti, Caterina;
Filippi, Antonello;
Speranza, Maurizio

Publication type:

Article

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

Published in:

Biopolymers, 2015, v. 103, n. 12, p. 692, doi. 10.1002/bip.22714

By:

Aschi, Massimiliano;
Luzi, Carla;
Fiorillo, Annarita;
Bozzi, Argante;
Andrew McCammon, J.

Publication type:

Article

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

Published in:

Biopolymers, 2014, v. 102, n. 2, p. 159, doi. 10.1002/bip.22452

By:

Giampaolo, Alessia;
Luzi, Carla;
Casciaro, Bruno;
Bozzi, Argante;
Luisa Mangoni, Maria;
Aschi, Massimiliano

Publication type:

Article

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

Published in:

Biopolymers, 2013, v. 99, n. 1, p. 47, doi. 10.1002/bip.22138

By:

Daidone, Isabella;
Aschi, Massimiliano;
Patamia, Maria;
Bozzi, Argante;
Petruzzelli, Raffaele

Publication type:

Article

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

Published in:

Biopolymers, 2010, v. 93, n. 10, p. 917, doi. 10.1002/bip.21499

By:

Aschi, Massimiliano;
Bozzi, Argante;
Di Bartolomeo, Renato;
Petruzzelli, Raffaele

Publication type:

Article

Folding propensity and biological activity of peptides: The effect of a single stereochemical isomerization on the conformational properties of bombinins in aqueous solution.

Published in:

Biopolymers, 2008, v. 89, n. 9, p. 769, doi. 10.1002/bip.21006

By:

Bozzi, Argante;
Mangoni, Maria Luisa;
Rinaldi, Andrea C.;
Mignogna, Giuseppina;
Aschi, Massimiliano

Publication type:

Article

Peptides containing 4-amino-1,2-dithiolane-4-carboxylic acid (Adt): conformation of Boc-Adt-Adt-NHMe and NH ⃛S interactions.

Published in:

Journal of Peptide Science, 2005, v. 11, n. 2, p. 104, doi. 10.1002/psc.602

By:

Morera, Enrico;
Nalli, Marianna;
Mollica, Adriano;
Paglialunga Paradisi, Mario;
Aschi, Massimiliano;
Gavuzzo, Enrico;
Mazza, Fernando;
Lucente, Gino

Publication type:

Article

In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 22, p. 1723, doi. 10.1002/qua.25212

By:

Del Galdo, Sara;
Aschi, Massimiliano;
Amadei, Andrea

Publication type:

Article

A Gas-Phase Model for the Pt.

Published in:

Angewandte Chemie International Edition, 1998, v. 37, n. 6, p. 829, doi. 10.1002/(SICI)1521-3773(19980403)37:6<829::AID-ANIE829>3.0.CO;2-N

By:

Aschi, Massimiliano;
Brönstrup, Mark;
Diefenbach, Martin;
Harvey, Jeremy N.;
Schröder, Detlef;
Schwarz, Helmut

Publication type:

Article

Probing Gaseous Ion-Molecule Complexes with Chiral Agents: The Reaction of Arenium Ions with ( R)-()- s-Butyl Chloride.

Published in:

Angewandte Chemie International Edition, 1997, v. 36, n. 1/2, p. 83, doi. 10.1002/anie.199700831

By:

Aschi, Massimiliano;
Cacace, Fulvio;
Troiani, Anna

Publication type:

Article

The Crafts-Friedel Reaction: Aromatic Alkylation within the Complex Formed upon Addition of a Gaseous Arenium Ion to an Olefin.

Published in:

Angewandte Chemie International Edition, 1995, v. 34, n. 15, p. 1589, doi. 10.1002/anie.199515891

By:

Aschi, Massimiliano;
Attinà, Marina;
Cacace, Fulvio

Publication type:

Article

A computational approach for modeling electronic circular dichroism of solvated chromophores.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 30, p. 2023, doi. 10.1002/jcc.27001

By:

Monti, Marta;
Stener, Mauro;
Aschi, Massimiliano

Publication type:

Article

An Integrated Computational Approach to Rationalize the Activity of Non-Zinc-Binding MMP-2 Inhibitors.

Published in:

PLoS ONE, 2012, v. 7, n. 11, p. 1, doi. 10.1371/journal.pone.0047774

By:

Di Pizio, Antonella;
Agamennone, Mariangela;
Aschi, Massimiliano

Publication type:

Article

THE PERFECT ENZYME: REVISITING THE MODELLING OF INITIAL PROTON TRANSFER IN TRIOSEPHOSPHATE ISOMERASE.

Published in:

Soil Science Society of America Journal, 2017, v. 81, n. 5, p. 13, doi. 10.19272/201611402002

By:

ASCHI, MASSIMILIANO;
AMADEI, ANDREA

Publication type:

Article

Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1881-1

By:

Aschi, Massimiliano;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV-Vis absorption spectrum of para-nitroaniline as a case study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1478-5

By:

Piacente, Giovanni;
D'Aiuto, Virginia;
Aschi, Massimiliano;
Cerichelli, Giorgio;
Chiarini, Marco;
Amadei, Andrea

Publication type:

Article

Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1393-1

By:

Zanetti-Polzi, Laura;
Marracino, Paolo;
Aschi, Massimiliano;
Daidone, Isabella;
Fontana, Antonella;
Apollonio, Francesca;
Liberti, Micaela;
D'Inzeo, Guglielmo;
Amadei, Andrea

Publication type:

Article

Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1177-z

By:

Aschi, Massimiliano;
Amadei, Andrea;
Pellegrino, Andrea;
Perin, Nicola;
Po', Riccardo

Publication type:

Article

Modeling quantum vibrational excitations in condensed-phase molecular systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 31, doi. 10.1007/s00214-010-0882-8

By:

Amadei, Andrea;
Daidone, Isabella;
Zanetti-Polzi, Laura;
Aschi, Massimiliano

Publication type:

Article

Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 5/6, p. 383, doi. 10.1007/s00214-009-0523-2

By:

Zazza, Costantino;
Mancini, Giordano;
Sanna, Nico;
Aschi, Massimiliano

Publication type:

Article

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 469, doi. 10.1007/s00214-007-0407-2

By:

Aschi, Massimiliano;
D'Alessandro, Maira;
Pellegrino, Monica;
Di Nola, Alfredo;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 637, doi. 10.1007/s00214-006-0197-y

By:

Amadei, Andrea;
D'Abramo, Marco;
Daidone, Isabella;
D'Alessandro, Maira;
Nola, Alfredo;
Aschi, Massimiliano

Publication type:

Article

Product Selectivity Control in the Brønsted Acid-Mediated Reactions with 2-Alkynylanilines.

Published in:

Molecules, 2024, v. 29, n. 15, p. 3693, doi. 10.3390/molecules29153693

By:

Morlacci, Valerio;
Aschi, Massimiliano;
Chiarini, Marco;
Momoli, Caterina;
Palombi, Laura;
Arcadi, Antonio

Publication type:

Article