Sfoglia per Autore
On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study
2020-01-01 Prejanò, M.; Romeo, I.; Russo, N.; Marino, T.
Insights into the Catalytic Mechanism of Domains CD1 and CD2 in Histone Deacetylase 6 from Quantum Calculations
2021-01-01 Prejano', Mario; Vidossich, Pietro; Russo, Nino; De Vivo, Marco; Marino, Tiziana
Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1,2,3-Dithiazoles
2021-01-01 Prejanò, Mario; Romeo, Isabella; La Serra, Maria Antonietta; Russo, Nino; Marino, Tiziana
Dehydrogenation of formic acid to CO2 and H2 by manganese(I)–complex: Theoretical insights for green and sustainable route
2021-01-01 Marino, T.; Prejano, M.
Water Molecules Allow the Intramolecular Activation of the Thiamine Di-Phosphate Cofactor in Human Transketolase: Mechanistic Insights into a Famous Proposal
2021-01-01 Medina, Fabiola E.; Prejano', Mario
Exploring the structure-performance relationship of sulfonated polysulfone proton exchange membrane by a combined computational and experimental approach
2021-01-01 Simari, C.; Prejano, M.; Lufrano, E.; Sicilia, E.; Nicotera, I.
Reaction Mechanism of Human PAICS Elucidated by Quantum Chemical Calculations
2022-01-01 Prejanò, Mario; Škerlová, Jana; Stenmark, Pål; Himo, Fahmi
Inhibition of the carnitine acylcarnitine carrier by carbon monoxide reveals a novel mechanism of action with non-metal-containing proteins
2022-01-01 Tonazzi, A.; Giangregorio, N.; Console, L.; Calvano, C. D.; Prejano, M.; Scalise, M.; Incampo, G.; Marino, T.; Russo, N.; Cataldi, T. R. I.; Indiveri, C.
On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study
2022-01-01 Spiegel, Maciej; Marino, Tiziana; Prejano, Mario; Russo, Nino
Primary and secondary antioxidant properties of scutellarin and scutellarein in water and lipid-like environments: A theoretical investigation
2022-01-01 Spiegel, Maciej; Marino, Tiziana; Prejano', Mario; Russo, Nino
Chapter 2: Computational Enzymology: A Challenge for Multiscale Approaches
2022-01-01 Marino, T.; Alberto, M. E.; Prejano, M.; Russo, N.; Toscano, M.
Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis
2022-01-01 Prejano, Mario; Sheng, Xiang; Himo, Fahmi
Antioxidant and copper-chelating power of new molecules suggested as multiple target agents against Alzheimer's disease. A theoretical comparative study
2022-01-01 Spiegel, Maciej; Marino, Tiziana; Prejanò, Mario; Russo, Nino
On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study
2022-01-01 Parise, Angela; Ciardullo, Giada; Prejano, Mario; Lande, Aurélien de la; Marino, Tiziana
Structural Characterization of Peripolin and Study of Antioxidant Activity of HMG Flavonoids from Bergamot Fruit
2022-01-01 Bartella, L.; Mazzotti, F.; Talarico, I. R.; De Luca, G.; Santoro, I.; Prejanò, M.; Riccioni, C.; Marino, T.; Di Donna, L.
Incorporation of N7-Platinated Guanines into Thermus Aquaticus (Taq) DNA Polymerase: Atomistic Insights from Molecular Dynamics Simulations
2023-01-01 De Castro, Federica; Ciardullo, Giada; Fanizzi, Francesco Paolo; Prejanò, Mario; Benedetti, Michele; Marino, Tiziana
Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy
2023-01-01 Prejano', Mario; Alberto, Marta Erminia; DE SIMONE, Bruna Clara; Marino, Tiziana; Toscano, Marirosa; Russo, Nino
On the Role of Temperature in the Depolymerization of PET by FAST-PETase: An Atomistic Point of View on Possible Active Site Pre-Organization and Substrate-Destabilization Effects
2023-01-01 Orlando, Carla; Prejanò, Mario; Russo, Nino; Marino, Tiziana
Periodicity of the Affinity of Lanmodulin for Trivalent Lanthanides and Actinides: Structural and Electronic Insights from Quantum Chemical Calculations
2023-01-01 Prejanò, Mario; Toscano, Marirosa; Marino, Tiziana
Degradation of Penicillinic Antibiotics and β-Lactamase Enzymatic Catalysis in a Biomimetic Zn-Based Metal-Organic Framework
2023-01-01 Escamilla, Paula; Bartella, Lucia; Sanz-Navarro, Sergio; Percoco, Rita Maria; Di Donna, Leonardo; Prejanò, Mario; Marino, Tiziana; Ferrando-Soria, Jesús; Armentano, Donatella; Leyva-Pérez, Antonio; Pardo, Emilio
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