Magneto-Static Vortices in Two Dimensional Abelian Gauge Theories

We study the existence of vortices of the Klein-Gordon-Maxwell equations in the two dimensional case. In particular we find sufficient conditions for the existence of vortices in the magneto-static case, i.e. when the electric potential f = 0{\phi = 0}. This result, due to the lack of suitable embedding theorems for the vector potential A is achieved with the help of a penalization method.     

Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles

The problem of defining efficient strategies for partitioning the cavity surface in QM solvation procedures based on boundary elements methods is considered here. The GEPOL procedure to get the cavity surface, and its partition into tesserae is adopted as a starting point: a version with variable tesselation is presented. The procedure to build the new sphere tesselations is described and several different options to select the surface partition have been implemented. The effects of the variation of the surface partition on the free energy of solvation of several solutes are also presented. Two free energy of solvation profiles evaluated with several different cavity partitions are analysed. We find that a radius-driven tesselation for every sphere reduces the number and extension of the cavity artefacts. Received: 6 August 1997 / Accepted: 23 October 1997     

Ionization of 2- and 4(5)-Nitroimidazoles Radiosensitizers: A “Kinetic Competition” Between NO2 and NO Losses

Nitroimidazoles are a class of chemicals with a remarkable broad spectrum of applications from the production of explosives to the use as radiosensitizers in radiotherapy. The understanding of thedynamics of their fragmentation induced by ionizing sources is of fundamental interest. The goal of this work is to theoretically investigate the kinetic competition between the two most important decomposition channels of 2, 4 and 5-Nitroimidazole cations: the NO and NO₂ losses. The calculated rate constants of the two processes are in very good agreement with the experimental Photoelectron-Photoion Coincidence (PEPICO) branching ratio. This study solves the intriguing and theoretically unexplained experimental observation that 2-Nitroimidazole, at variance with the other two regio-isomers is a source for only NO at low energies (<12.76 eV). This is a key point for biomedical application of the nitroimidazoles, because NO is the vasodilator that favors the reoxigenation of hypoxic tumor tissues.     

On a possible catalytic effect of water on some nucleophilic substitution reactions in “Inert” solvents

Ab initio SCF MO LCAO calculations with the 4-31G basis set on the ten most stable complexes involving H₂O, HF, HC1, F^– and Cl^– have been examined in order to verify whether there is some evidence supporting the hypothesis that water can act as a catalyst for some nucleophilic substitution reactions performed in inert solvents with hydrogen halides as nucleophile agents (e.g. the formation of halohydrins from epoxides). Energetic considerations and an analysis of the electrostatic contribution to the reactivity of the H₂O-HX adduct seem to support this hypothesis.     

Hyaluronic Acid Derivative Effect on Niosomal Coating and Interaction with Cellular Mimetic Membranes

Hyaluronic acid (HA) is one of the most used biopolymers in the development of drug delivery systems, due to its biocompatibility, biodegradability, non-immunogenicity and intrinsic-targeting properties. HA specifically binds to CD44; this property combined to the EPR effect could provide an option for reinforced active tumor targeting by nanocarriers, improving drug uptake by the cancer cells via the HA-CD44 receptor-mediated endocytosis pathway. Moreover, HA can be easily chemically modified to tailor its physico-chemical properties in view of specific applications. The derivatization with cholesterol confers to HA an amphiphilic character, and then the ability of anchoring to niosomes. HA-Chol was then used to coat Span^® or Tween^® niosomes providing them with an intrinsic targeting shell. The nanocarrier physico-chemical properties were analyzed in terms of hydrodynamic diameter, ζ-potential, and bilayer structural features to evaluate the difference between naked and HA-coated niosomes. Niosomes stability was evaluated over time and in bovine serum. Moreover, interaction properties of HA-coated nanovesicles with model membranes, namely liposomes, were studied, to obtain insights on their interaction behavior with biological membranes in future experiments. The obtained coated systems showed good chemical physical features and represent a good opportunity to carry out active targeting strategies.     

How solvent controls electronic energy transfer and light harvesting

The way that solvent (or host medium) modifies the rate of electronic energy transfer (EET) has eluded researchers for decades. By applying quantum chemical methods that account for the way solvent (in general any host medium including liquid, solid, or protein, etc.) responds to the interaction between transition densities, we quantify the solvent screening. We find that it attains a striking exponential attenuation at separations less than about 20 A, thus interpolating between the limits of no apparent screening and a significant attenuation of the EET rate. That observation reveals a previously unidentified contribution to the distance dependence of the EET rate.     

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

A new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 1693–1701, 1999