Costantino Zazza

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The intriguing deactivation of the cytochrome P450 (CYP) 2B4 enzyme induced by mutation of a single residue, Phe429 to His, is explored by quantum mechanical/molecular mechanical calculations of the O-OH bond activation of the (Fe(3+)OOH)(-) intermediate. It is found that the F429H mutant of CYP 2B4 undergoes homolytic instead of heterolytic O-OH bond(More)
Riccardo Spezia,† Costantino Zazza,‡ Amedeo Palma,§ Andrea Amadei,| and Massimiliano Aschi*,⊥ Dipartimento di Chimica, UniVersità di Roma “La Sapienza”, P.le Aldo Moro 5, 00185 Roma, Italy, and Départment de Chimie, CNRS UMR 8640 PASTEUR, Ecole Normale Supérieure, 24 rue Lhomond, 75231 Paris Cedex 05, France, Consorzio interuniVersitario per le Applicazioni(More)
Molecular dynamics simulations on hydrogen peroxide complex with wild-type (WT) and Arg38Leu mutated (R38L) Horseradish Peroxidase (HRP) were carried out over nanoseconds timescale in water solution at 300 K. Comparison of the results provides interesting insights about the role of highly conserved Arg38 and His42 residues in the chemical features of HRP,(More)
In this article we use the recently developed perturbed matrix method (PMM) to investigate the effect of conformational fluctuations on the electronic properties of heme in Myoglobin. This widely studied biomolecule has been chosen as a benchmark for evaluating the accuracy of PMM in a large and complex system. Using a long, 80-ns, molecular dynamics(More)
The ultraviolet-visible absorption spectrum of camptothecin (CPT) has been been recorded in aqueous solution at pH 5.3, where the equilibrium among the different CPT forms is shifted toward the lactonic one. Time-dependent density functional theory (TD-DFT) computations lead to a remarkable reproduction of the experimental spectrum only upon addition of(More)
Here we report that at room temperature in acetonitrile after the reduction of the naphthalimide-site, a synthetic molecular thread undergoes a complete conformational change which makes possible an efficient conversion of chemical energy into mechanical work; such results point out the ability of the thread to act as a molecular device under(More)
The low-lying valence electronic excitations of the topotecan anticancer drug, in two stable lactone forms, have been addressed in infinite dilute aqueous solution by combining time-dependent density functional theory calculations with nanoseconds time-scale classical molecular dynamics simulations at 298 K. The effects of the surrounding and fluctuating(More)
The adsorption dynamics of atomic oxygen on a model beta-cristobalite silica surface has been studied by combining ab initio electronic structure calculations with a molecular dynamics semiclassical approach. We have evaluated the interaction potential of atomic and molecular oxygen interacting with an active Si site of a model beta-cristobalite surface by(More)
Time-dependent density functional theory (TD-DFT) calculations were performed to obtain vertical excitation energies from the ground state to different low-lying singlet excited states of the protonated alpha-84 phycocyanobilin chromophore (alpha-84 PCBH(+)). It clearly emerges that three gradient-corrected approximation functionals (B3LYP, PBE0, and(More)
Using density functional theory calculations we have found that K atoms in a PTCDA (3,4:9,10-perylenetetracarboxylic dianhydride) crystal form a quasi-one-dimensional (1D) K-O chain interacting with carboxylic oxygen of the terminal anhydride groups of PTCDA. The K-K distance in the chain (3.72 Angstrom) is commensurate to the periodicity of the organic(More)