In this paper a coarse-grained method called elastic network interpolation (ENI) is used to generate feasible transition pathways between two given conformations of the core central domain of 16S Ribosomal RNA (16S rRNA). The two given conformations are the extremes generated by a molecular dynamics (MD) simulation, which differ from each other by 10A in root-mean-square deviation (RMSD). It ta...

The aim of this study was to develop insight into the transference of kinematic landing strategies between back- ward rotating dismount skills. Female gymnasts performed backward rotating pike (N = 4 x 10 trials) and tuck dismounts skills (N = 4 x 10 trials) from the beam apparatus. Whole and lower body joint kinematic measures were quantified for the impact phase using an automatic motion anal...

Split window (SW) methods, which have been successfully used to retrieve measurements of land surface temperature (LST) and sea surface temperature (SST) from MODIS images, were exploited to evaluate the SST data of three sections of Italian coastal waters. For this purpose, sea surface emissivity (SSE) values were estimated by adding the effects of salinity and total suspended particulate matt...

This work describes a method for predicting DNA binding function from structure using 3-dimensional templates. Proteins that bind DNA using small contiguous helix±turn±helix (HTH) motifs comprise a signi®cant number of all DNA-binding proteins. A structural template library of seven HTH motifs has been created from non-homologous DNA-binding proteins in the Protein Data Bank. The templates were...

Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. ...

MOTIVATION Integral polytopic membrane proteins contain only two types of folds in their transmembrane domains: α-helix bundles and β-barrels. The increasing number of available crystal structures of these proteins permits an initial estimation of how sequence variability affects the structure conservation in their transmembrane domains. We, thus, aim to determine the pairwise sequence identity...

De novo prediction of protein folding is an open scientific challenge. Many folding models and force fields have been developed, yet all face difficulties converging to native conformations. Hydrophobicity scales (HSs) play a crucial role in such simulations as they define the energetic interactions between protein residues, thus determining the energetically favorable conformation. While many ...

Motivation: Loops in proteins are often involved in biochemical functions. Their irregularity and flexibility make experimental structure determination and computational modeling challenging. Most current loop modeling methods focus on modeling single loops. In protein structure prediction, multiple loops often need to be modeled simultaneously. As interactions among loops in spatial proximity ...

MOTIVATION Software systems predicting automatically whether and how two proteins may interact are highly desirable, both for understanding biological processes and for the rational design of new proteins. As a part of a future complete solution to this problem, a bundle of programs is presented designed (i) to estimate initial docking positions for a given pair of docking candidates, (ii) to a...

In this paper, the damage evolution characteristics of C50 concrete under impact load were studied, based on electro-mechanical impedance (EMI) technique. A parallel test was conducted internal relationship between EMI technology and a resonant frequency to verify sensitivity accuracy technology. addition, another mechanical specimens with different levels establish empirical degree properties ...