A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene.

This study presents a novel formulation of the approximate valence bond method, which can be applied as a very fast generator of the molecular potential energy function. The AVB2 model was formulated and parameterized for porphyrin and porphycene using results of quantum mechanical computations at the B3LYP/6-31G (d, p) level. The DFT potential energy, its gradients, and the Hessian-matrix elements, as well as effective atomic charges at local energy minima and transition states, were used for the parameterization of the AVB2 Hamiltonian matrix.

Estimation of Posturographic Trajectory Using k-Nearest Neighbors Classifier in Patients with Rheumatoid Arthritis and Osteoarthritis.

Rheumatoid arthritis (RA) and osteoarthritis (OA) are common rheumatic diseases and account for a significant percentage of disability. Posturography is a method that assesses postural stability and quantitatively evaluates postural sways. The objective of this study was to estimate posturographic trajectories applying pattern recognition algorithms.