published in Aduance ACS Abstracts, February 15, 1994. 0095-233819411634-0421$04.50/0 Fueled by the intense activity in fullerene chemistry and intrinsically interesting geometrical and topological features of fullerenes, several studies have focused on the fascinating mathematical properties of fullerenes. These studies included graph theoretical computations of the characteristic polynomials,...

Atomistic molecular dynamics simulations are performed for up to 20 ns to monitor the formation and the stability of complexes composed of single- or double-strand DNA molecules and C60 in aqueous solution. Despite the hydrophobic nature of C60, our results show that fullerenes strongly bind to nucleotides. The binding energies are in the range -27 to -42 kcal/mol; by contrast, the binding ener...

Although nanotechnology has vast potential in uses such as fuel cells, microreactors, drug delivery devices, and personal care products, it is prudent to determine possible toxicity of nanotechnology-derived products before widespread use. It is likely that nanomaterials can affect wildlife if they are accidentally released into the environment. The fullerenes are one type of manufactured nanop...

The topological index of a graph G is a numeric quantity related to G which is invariant under automorphisms of G. The vertex PI polynomial is defined as PIv (G)  euv nu (e)  nv (e). Then Omega polynomial (G,x) for counting qoc strips in G is defined as (G,x) = cm(G,c)xc with m(G,c) being the number of strips of length c. In this paper, a new infinite class of fullerenes is constructed. ...

Endohedral metal carbides suggest an intriguing relationship to the growth mechanism of endohedral fullerenes; however, due to crystal quality requirements, only a half dozen of these have been characterized by single crystal X-ray diffraction. Likewise, few examples of nonisolated pentagon rule (non-IPR) endohedral fullerenes have been crystallographically characterized, beginning with Sc3N@C6...

Fullerenes have attracted considerable attention in different fields of science since their discovery in 1985. Investigations of physical, chemical and biological properties of fullerenes have yielded promising information. It is inferred that size, hydrophobicity, three-dimensionality and electronic configurations make them an appealing subject in medicinal chemistry. Their unique carbon cage ...

We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encap...

Binding affinity of fullerenes C20, C36, C60, C70 and C84 for amyloid beta fibrils is studied by docking and all-atom molecular dynamics simulations with the Amber force field and water model TIP3P. Using the molecular mechanic-Poisson Boltzmann surface area method one can demonstrate that the binding free energy linearly decreases with the number of carbon atoms of fullerene, i.e. the larger i...

Hydroxylated fullerenes are reported to be very strong antioxidants, acting to quench reactive oxygen species, thus having strong potential for important and widespread applications in innovative therapies for a variety of disease processes. However, their potential for toxicological side effects is still largely controversial and unknown. Effects of hydroxylated fullerenes C60(OH)24 on the fat...

focus of fundamental and applied materials research since the first preparation of macroscopic C60 quantities by Krätschmer et al. in 1990 [1]. The ability to encage atoms and small molecules opened the door to new structures which are highly reactive under standard conditions. Up to now low production yields and a time consuming multi stage separation hampered the search for applications of en...