Topology-Dependent Dissociation Mode of the O-H Bond in Monohydroxycoumarins.

All possible monohydroxycoumarin derivatives are modeled using density functional theory computations in order to investigate the role of the hydroxyl group position for the radical-scavenging and antioxidant activity of these compounds. Geometry optimization is performed using the B3LYP functional with the 6-311++G(d,p) basis set. The enthalpy changes are assessed in gas phase and in implicit water using the polarized continuum model.

Protein Folding Prediction in a Cubic Lattice in Hydrophobic-Polar Model.

The tertiary structure of the proteins determines their functions. Therefore, the predicting of protein's tertiary structure, based on the primary amino acid sequence from long time, is the most important and challenging subject in biochemistry, molecular biology, and biophysics. One of the most popular protein structure prediction methods, called Hydrophobic-Polar (HP) model, is based on the observation that in polar environment hydrophobic amino acids are in the core of the molecule-in contact between them and more polar amino acids are in contact with the polar environment.

A New Heuristic Algorithm for Protein Folding in the HP Model.

This article presents an efficient heuristic for protein folding. The protein folding problem is to predict the compact three-dimensional structure of a protein based on its amino acid sequence. The focus is on an original integer programming model derived from a platform used for Contact Map Overlap problem.