Biomedical subjects

Maira D'Alessandro

Publications and source records attributed to Maira D'Alessandro.

4 recordsLinked to original sources

PubMed2006

On the effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study.

In this paper, we investigate the effects of a point mutation on the enzymatic activity of copper-zinc superoxide dismutase, which we recently studied in detail by means of a theoretical-computational procedure. Comparison of the reactivity of the initial catalytic steps in this mutant (G93A mutation far from the active site) with our previous data, reveals the beautiful mechanical-dynamical architecture of the enzyme, altered by such an apparently irrelevant mutation. Finally, our results suggest a possible atomic-molecular-based explanation for the mutant-pathology correlation, in line with the most recent experimental data.

Electromagnetic Fields↗

PubMed2005

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case.

In this paper we extend the perturbed matrix method by explicitly including the nuclear degrees of freedom, in order to treat quantum vibrational states in a perturbed molecule. In a previous paper we showed how to include, in a simple way, nuclear degrees of freedom for the calculation of molecular polarizability. In the present work we extend and generalize this approach to model vibroelectronic transitions, requiring a more sophisticated treatment.

Journal Article↗

PubMed2005

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study.

By using the quasi Gaussian entropy theory in combination with molecular dynamics simulations and the perturbed matrix method, we investigate the ground and excited state thermodynamics of aqueous carbon monoxide. Results show that the model used is rather accurate and provides a great detail in the description of the excitation thermodynamics.

Journal Article↗

PubMed2002

Coherent dynamics in a butane molecule.

We have simulated by molecular dynamics a single molecule of butane in a thermal bath at different temperatures. We have found that the collective degrees of freedom of the essential dynamics are endowed with quite different degrees of coherence, and that those subject to the largest fluctuations are also the most coherent, that is, the least chaotic. We suggest that this pattern may be characteristic also of larger molecules. A detailed assessment of the degree of coherence has been obtained by computing in the tangent space the whole set of generalized coherence angles.

Journal Article↗