QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase

by Mario Prejanò, Tiziana Marino, Nino Russo
Published 2018-06-01

Mechanistic Explanation of the Weak Carbonic Anhydrase’s Esterase Activity

by Paolo Piazzetta, Tiziana Marino, Nino Russo
Published 2017-06-01

On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory

by Mario Prejanò, Tiziana Marino, Nino Russo
Published 2018-12-01

On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study

by Mario Prejanò, Isabella Romeo, Nino Russo, Tiziana Marino
Published 2020-06-01

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

by Angela Parise, Isabella Romeo, Nino Russo, Tiziana Marino
Published 2021-09-01

Antioxidant Properties of the Vam3 Derivative of Resveratrol

by Seyedmohammad Ahmadi, Tiziana Marino, Mario Prejanò, Nino Russo, Marirosa Toscano
Published 2018-09-01

Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study

by Yunkui Li, Yunkui Li, Mario Prejanò, Marirosa Toscano, Nino Russo
Published 2019-08-01

Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory

by Yunkui Li, Yunkui Li, Mario Prejanò, Marirosa Toscano, Nino Russo
Published 2018-06-01

Capsaicin, a Powerful ^•OH-Inactivating Ligand

by Adriana Pérez-González, Mario Prejanò, Nino Russo, Tiziana Marino, Annia Galano
Published 2020-12-01

The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases

by Mario Prejanò, Marta Erminia Alberto, Nino Russo, Marirosa Toscano, Tiziana Marino
Published 2020-09-01

The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

by Angela Parise, Maria Costanza Muraca, Nino Russo, Marirosa Toscano, Tiziana Marino
Published 2020-01-01

Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes

by Tiziana Marino, Maria Grazia Fortino, Nino Russo, Marirosa Toscano, Marta Erminia Alberto
Published 2019-08-01

Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems

by Bruna Clara De Simone, Gloria Mazzone, Tiziana Marino, Nino Russo, Marirosa Toscano
Published 2017-08-01

Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

by Bruna Clara De Simone, Gloria Mazzone, Nino Russo, Emilia Sicilia, Marirosa Toscano
Published 2017-06-01

Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory

by Marta Erminia Alberto, Bruna Clara De Simone, Gloria Mazzone, Nino Russo, Marirosa Toscano
Published 2018-10-01

Can BODIPY Dimers Act as Photosensitizers in Photodynamic Therapy? A Theoretical Prediction

by Marta Erminia Alberto, Bruna Clara De Simone, Nino Russo, Emilia Sicilia, Marirosa Toscano
Published 2018-12-01

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

by Marta Erminia Alberto, Bruna Clara De Simone, Emilia Sicilia, Marirosa Toscano, Nino Russo
Published 2019-04-01

Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations

by Gloria Mazzone, Marta E. Alberto, Bruna C. De Simone, Tiziana Marino, Nino Russo
Published 2016-02-01

The Antioxidant Capability of Higenamine: Insights from Theory

by Isabella Romeo, Angela Parise, Annia Galano, Nino Russo, Juan Raúl Alvarez-Idaboy, Tiziana Marino
Published 2020-04-01

Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology

by Nicola Giangregorio, Annamaria Tonazzi, Lara Console, Mario Prejanò, Tiziana Marino, Nino Russo, Cesare Indiveri
Published 2020-02-01