A novel method for fast and accurate evaluation of the generalized Born radii in macromolecular solvation electrostatics calculations is proposed, based on the solvent accessibility of the first two solvation layers around an atom. The reverse generalized Born radii calculated by the method have correlation coefficient of 98.7% and RMSD of 0.031 A(-1) with the values obtained using a precise bu...

We have developed a feedback algorithm for protein structure alignment between two protein backbones. A web portal implementing this method has been constructed and is freely available for use at http://fpsa.cs.uno.edu/ with a mirror site at http://fpsa.cs.panam.edu/FPSA/. We compare our algorithm with three other, commonly used methods: CE, DaliLite and SSM. The results show that in most cases...

SUMMARY We introduce pyRMSD, an open source standalone Python package that aims at offering an integrative and efficient way of performing Root Mean Square Deviation (RMSD)-related calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices, implementing up to three well-known superposition algorithms. pyRMSD provides its ow...

In the electromechanical impedance (EMI) method, the PZT patch performs the functions of both sensor and exciter. Due to the high frequency actuation and non-model based characteristics, the EMI method can be utilized to detect incipient structural damage. In recent years EMI techniques have been widely applied to monitor the health status of concrete and steel materials, however, studies on ap...

The effectiveness of comparative modeling approaches for protein structure prediction can be substantially improved by incorporating predicted structural information in the initial sequence-structure alignment. Motivated by the approaches used to align protein structures, this paper focuses on developing machine learning approaches for estimating the RMSD value of a pair of protein fragments. T...

MOTIVATION Accurate comparisons of different protein structures play important roles in structural biology, structure prediction and functional annotation. The root-mean-square-deviation (RMSD) after optimal superposition is the predominant measure of similarity due to the ease and speed of computation. However, global RMSD is dependent on the length of the protein and can be dominated by diver...

Prediction of protein loop conformations without any prior knowledge (ab initio prediction) is an unsolved problem. Its solution will significantly impact protein homology and template-based modeling as well as ab initio protein-structure prediction. Here, we developed a coarse-grained, optimized scoring function for initial sampling and ranking of loop decoys. The resulting decoys are then fur...

In this analysis of the contact energies guiding the protein folding, the performance of the PERM algorithm on a simple, cubic lattice is examined when Miyazawa-Jernigan (MJ) and Hydrophobic-Polar (HP) energy matrices are applied. Geometric similarity of minimum energy conformations of twenty proteins, generated when HP and MJ are used, is determined by the Root Mean Square Difference (RMSD) an...