Sfoglia per Autore
Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory Investigation
2015 Marforio, T.D.; Giacinto, P.; Bottoni, A.; Calvaresi, M.
The Reaction Pathway of Cellulose Pyrolysis to a Multifunctional Chiral Building Block: The Role of Water Unveiled by a DFT Computational Investigation
2016 Marforio, Tainah Dorina; Bottoni, Andrea; Calvaresi, Matteo; Fabbri, Daniele; Giacinto, Pietro; Zerbetto, Francesco
Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation
2017 Marforio, Tainah Dorina; Bottoni, Andrea; Giacinto, Pietro; Zerbetto, Francesco; Calvaresi, Matteo
Engineering the Fullerene-protein Interface by Computational Design: The Sum is More than its Parts
2017 Trozzi, Francesco; Marforio, Tainah Dorina; Bottoni, Andrea; Zerbetto, Francesco; Calvaresi, Matteo
A Full QM Computational Study of the Catalytic Mechanism of α-1,4-Glucan Lyases
2018 Lara Campesato, Tainah Dorina Marforio, Pietro Giacinto, Matteo Calvaresi, Andrea Bottoni
CNT-Catalyzed Oxidative Dehydrogenation of Ethylbenzene to Styrene: DFT Calculations Disclose the Pathways
2019 Marforio T.D.; Bottoni A.; Zerbetto F.; Calvaresi M.
A Mechanistic Insight into the Cu(II)-Catalyzed C–N and C–O Coupling Reaction of Arylglyoxylic Acids with Isatins; A DFT Investigation
2019 Bottoni A.; Calvaresi M.; Marforio T.D.; Miscione G.P.
Stable and Biocompatible Monodispersion of C 60 in Water by Peptides
2019 Di Giosia M.; Nicolini F.; Ferrazzano L.; Solda A.; Valle F.; Cantelli A.; Marforio T.D.; Bottoni A.; Zerbetto F.; Montalti M.; Rapino S.; Tolomelli A.; Calvaresi M.
Inhibition of α-chymotrypsin by pristine single-wall carbon nanotubes: Clogging up the active site
2020 Di Giosia M.; Marforio T.D.; Cantelli A.; Valle F.; Zerbetto F.; Su Q.; Wang H.; Calvaresi M.
Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels-Alder Reaction
2020 Acocella A.; Marforio T.D.; Calvaresi M.; Bottoni A.; Zerbetto F.
Binding and recognition mechanisms of the human tyrosylprotein sulfotransferase isoform-2 (TPST-2) towards its natural ligands. A computational investigation.
2021 Andrea Bottoni, Matteo Calvaresi, Tainah Dorina Marforio, Edoardo Jun Mattioli
Dissecting the supramolecular dispersion of fullerenes by proteins/peptides: Amino acid ranking and driving forces for binding to c60
2021 Marforio T.D.; Calza A.; Mattioli E.J.; Zerbetto F.; Calvaresi M.
Defective graphene nanosheets for drinking water purification: Adsorption mechanism, performance, and recovery
2021 Khaliha S.; Marforio T.D.; Kovtun A.; Mantovani S.; Bianchi A.; Luisa Navacchia M.; Zambianchi M.; Bocchi L.; Boulanger N.; Iakunkov A.; Calvaresi M.; Talyzin A.V.; Palermo V.; Melucci M.
Core-shell graphene oxide-polymer hollow fibers as water filters with enhanced performance and selectivity
2021 Kovtun A.; Bianchi A.; Zambianchi M.; Bettini C.; Corticelli F.; Ruani G.; Bocchi L.; Stante F.; Gazzano M.; Marforio T.D.; Calvaresi M.; Minelli M.; Navacchia M.L.; Palermo V.; Melucci M.
Structural Determinants of Substrate Recognition and Catalysis by Heparan Sulfate Sulfotransferases
2021 Gesteira T.F.; Marforio T.D.; Mueller J.W.; Calvaresi M.; Coulson-Thomas V.J.
Hajos-Parrish-Eder-Sauer-Wiechert reaction: The definitive reaction mechanism deciphered by DFT calculations
2022 Edoardo Jun Mattioli; Matteo Calvaresi; Andrea Bottoni; Tainah Dorina Marforio
Fullerenes against COVID-19: Repurposing C60 and C70 to Clog the Active Site of SARS-CoV-2 Protease
2022 Marforio, Tainah Dorina; Mattioli, Edoardo Jun; Zerbetto, Francesco; Calvaresi, Matteo
Enhanced Uptake and Phototoxicity of C60@albumin Hybrids by Folate Bioconjugation
2022 Cantelli, Andrea; Malferrari, Marco; Mattioli, Edoardo Jun; Marconi, Alessia; Mirra, Giulia; Soldà, Alice; Marforio, Tainah Dorina; Zerbetto, Francesco; Rapino, Stefania; Di Giosia, Matteo; Calvaresi, Matteo
Facile high-yield synthesis and purification of lysine-modified graphene oxide for enhanced drinking water purification
2022 Mantovani, Sebastiano; Khaliha, Sara; Marforio, Tainah Dorina; Kovtun, Alessandro; Favaretto, Laura; Tunioli, Francesca; Bianchi, Antonio; Petrone, Gaetana; Liscio, Andrea; Palermo, Vincenzo; Calvaresi, Matteo; Navacchia, Maria Luisa; Melucci, Manuela
Chemical Tailoring of β-Cyclodextrin-Graphene Oxide for Enhanced Per- and Polyfluoroalkyl Substances (PFAS) Adsorption from Drinking Water
2023 Tunioli F.; Marforio T.D.; Favaretto L.; Mantovani S.; Pintus A.; Bianchi A.; Kovtun A.; Agnes M.; Palermo V.; Calvaresi M.; Navacchia M.L.; Melucci M.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory Investigation | Marforio, T.D.; Giacinto, P.; Bottoni, A.; Calvaresi, M. | 2015-01-01 | BIOCHEMISTRY | - | 1.01 Articolo in rivista | - |
| The Reaction Pathway of Cellulose Pyrolysis to a Multifunctional Chiral Building Block: The Role of Water Unveiled by a DFT Computational Investigation | Marforio, Tainah Dorina; Bottoni, Andrea; Calvaresi, Matteo; Fabbri, Daniele; Giacinto, Pietro; Z...erbetto, Francesco | 2016-01-01 | CHEMPHYSCHEM | - | 1.01 Articolo in rivista | - |
| Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation | Marforio, Tainah Dorina; Bottoni, Andrea; Giacinto, Pietro; Zerbetto, Francesco; Calvaresi, Matteo | 2017-01-01 | JOURNAL OF PHYSICAL CHEMISTRY. C | - | 1.01 Articolo in rivista | - |
| Engineering the Fullerene-protein Interface by Computational Design: The Sum is More than its Parts | Trozzi, Francesco; Marforio, Tainah Dorina; Bottoni, Andrea; Zerbetto, Francesco; Calvaresi, Matteo | 2017-01-01 | ISRAEL JOURNAL OF CHEMISTRY | - | 1.01 Articolo in rivista | ijch201600127-sup-0001-misc_information.pdf; Isr_J_Chem.pdf |
| A Full QM Computational Study of the Catalytic Mechanism of α-1,4-Glucan Lyases | Lara Campesato, Tainah Dorina Marforio, Pietro Giacinto, Matteo Calvaresi, Andrea Bottoni | 2018-01-01 | CHEMPHYSCHEM | - | 1.01 Articolo in rivista | - |
| CNT-Catalyzed Oxidative Dehydrogenation of Ethylbenzene to Styrene: DFT Calculations Disclose the Pathways | Marforio T.D.; Bottoni A.; Zerbetto F.; Calvaresi M. | 2019-01-01 | CHEMNANOMAT | - | 1.01 Articolo in rivista | - |
| A Mechanistic Insight into the Cu(II)-Catalyzed C–N and C–O Coupling Reaction of Arylglyoxylic Acids with Isatins; A DFT Investigation | Bottoni A.; Calvaresi M.; Marforio T.D.; Miscione G.P. | 2019-01-01 | EUROPEAN JOURNAL OF ORGANIC CHEMISTRY | - | 1.01 Articolo in rivista | - |
| Stable and Biocompatible Monodispersion of C 60 in Water by Peptides | Di Giosia M.; Nicolini F.; Ferrazzano L.; Solda A.; Valle F.; Cantelli A.; Marforio T.D.; Bottoni... A.; Zerbetto F.; Montalti M.; Rapino S.; Tolomelli A.; Calvaresi M. | 2019-01-01 | BIOCONJUGATE CHEMISTRY | - | 1.01 Articolo in rivista | - |
| Inhibition of α-chymotrypsin by pristine single-wall carbon nanotubes: Clogging up the active site | Di Giosia M.; Marforio T.D.; Cantelli A.; Valle F.; Zerbetto F.; Su Q.; Wang H.; Calvaresi M. | 2020-01-01 | JOURNAL OF COLLOID AND INTERFACE SCIENCE | - | 1.01 Articolo in rivista | - |
| Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels-Alder Reaction | Acocella A.; Marforio T.D.; Calvaresi M.; Bottoni A.; Zerbetto F. | 2020-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | ct9b00690_si_001.pdf; acs.jctc.9b00690.pdf |
| Binding and recognition mechanisms of the human tyrosylprotein sulfotransferase isoform-2 (TPST-2) towards its natural ligands. A computational investigation. | Andrea Bottoni, Matteo Calvaresi, Tainah Dorina Marforio, Edoardo Jun Mattioli | 2021-01-01 | - | MIMESIS | 2.01 Capitolo / saggio in libro | - |
| Dissecting the supramolecular dispersion of fullerenes by proteins/peptides: Amino acid ranking and driving forces for binding to c60 | Marforio T.D.; Calza A.; Mattioli E.J.; Zerbetto F.; Calvaresi M. | 2021-01-01 | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | - | 1.01 Articolo in rivista | IJMS.pdf |
| Defective graphene nanosheets for drinking water purification: Adsorption mechanism, performance, and recovery | Khaliha S.; Marforio T.D.; Kovtun A.; Mantovani S.; Bianchi A.; Luisa Navacchia M.; Zambianchi M....; Bocchi L.; Boulanger N.; Iakunkov A.; Calvaresi M.; Talyzin A.V.; Palermo V.; Melucci M. | 2021-01-01 | FLATCHEM | - | 1.01 Articolo in rivista | FlatChem.pdf; 1-s2.0-S2452262721000623-mmc1.docx |
| Core-shell graphene oxide-polymer hollow fibers as water filters with enhanced performance and selectivity | Kovtun A.; Bianchi A.; Zambianchi M.; Bettini C.; Corticelli F.; Ruani G.; Bocchi L.; Stante F.; ...Gazzano M.; Marforio T.D.; Calvaresi M.; Minelli M.; Navacchia M.L.; Palermo V.; Melucci M. | 2021-01-01 | FARADAY DISCUSSIONS | - | 1.01 Articolo in rivista | Faraday.pdf |
| Structural Determinants of Substrate Recognition and Catalysis by Heparan Sulfate Sulfotransferases | Gesteira T.F.; Marforio T.D.; Mueller J.W.; Calvaresi M.; Coulson-Thomas V.J. | 2021-01-01 | ACS CATALYSIS | - | 1.01 Articolo in rivista | - |
| Hajos-Parrish-Eder-Sauer-Wiechert reaction: The definitive reaction mechanism deciphered by DFT calculations | Edoardo Jun Mattioli; Matteo Calvaresi; Andrea Bottoni; Tainah Dorina Marforio | 2022-01-01 | MOLECULAR CATALYSIS | - | 1.01 Articolo in rivista | - |
| Fullerenes against COVID-19: Repurposing C60 and C70 to Clog the Active Site of SARS-CoV-2 Protease | Marforio, Tainah Dorina; Mattioli, Edoardo Jun; Zerbetto, Francesco; Calvaresi, Matteo | 2022-01-01 | MOLECULES | - | 1.01 Articolo in rivista | molecules-27-01916.pdf |
| Enhanced Uptake and Phototoxicity of C60@albumin Hybrids by Folate Bioconjugation | Cantelli, Andrea; Malferrari, Marco; Mattioli, Edoardo Jun; Marconi, Alessia; Mirra, Giulia; Sold...à, Alice; Marforio, Tainah Dorina; Zerbetto, Francesco; Rapino, Stefania; Di Giosia, Matteo; Calvaresi, Matteo | 2022-01-01 | NANOMATERIALS | - | 1.01 Articolo in rivista | nanomaterials-12-03501-v3.pdf |
| Facile high-yield synthesis and purification of lysine-modified graphene oxide for enhanced drinking water purification | Mantovani, Sebastiano; Khaliha, Sara; Marforio, Tainah Dorina; Kovtun, Alessandro; Favaretto, Lau...ra; Tunioli, Francesca; Bianchi, Antonio; Petrone, Gaetana; Liscio, Andrea; Palermo, Vincenzo; Calvaresi, Matteo; Navacchia, Maria Luisa; Melucci, Manuela | 2022-01-01 | CHEMICAL COMMUNICATIONS | - | 1.01 Articolo in rivista | d2cc03256b.pdf |
| Chemical Tailoring of β-Cyclodextrin-Graphene Oxide for Enhanced Per- and Polyfluoroalkyl Substances (PFAS) Adsorption from Drinking Water | Tunioli F.; Marforio T.D.; Favaretto L.; Mantovani S.; Pintus A.; Bianchi A.; Kovtun A.; Agnes M....; Palermo V.; Calvaresi M.; Navacchia M.L.; Melucci M. | 2023-01-01 | CHEMISTRY-A EUROPEAN JOURNAL | - | 1.01 Articolo in rivista | Chemistry A European J - 2023 - Tunioli - Chemical Tailoring of â Cyclodextrinâ Graphene Oxide for Enhanced Perâ and.pdf; chem202301854-sup-0001-misc_information.pdf |
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