An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies ...

As a consequence of the wider use of the Function Point metrics in the software management field there is an increasing need for methods to estimate in an early stage of the software life cycle the number of Function Points related to a software application. The present paper describes a new technique to estimate Function Points (Early and Extended Function Points Method) and some experiences o...

This introductory article examines the potential mechanisms that may play a role in the associations between periodontitis and the systemic conditions being considered in the EFP/AAP Workshop in Segovia, Spain. Three basic mechanisms have been postulated to play a role in these interactions; metastatic infections, inflammation and inflammatory injury, and adaptive immunity. The potential role o...

The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications. The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glyc...

In a Walrasian equilibrium (WE), all bidders are envy-free (EF), meaning that their allocation maximizes their utility; and the market clears (MC), meaning that the price of unallocated goods is zero. EF is desirable to ensure the long-term viability of the market. MC ensures that demand meets supply. Any allocation that is part of a WE is also welfare-maximizing; however, it need not be revenu...

Objective: In this study, we evaluated anti-inflammatory activity of leaves of Fumaria parviflora (F. parviflora) and underlying mechanisms by using in vivo models of inflammation.Material and Methods: Albino Wistar rats of either sex weighing 150 - 200 g were used. Soxhlet ethanol and aqueous extracts of leaves of F. parviflora (EFP and AFP) were prepared. The anti-inflammatory activity was st...