نتایج جستجو برای: rmsd
تعداد نتایج: 1313 فیلتر نتایج به سال:
Recent improvements in the protein-structure prediction method developed in our laboratory, based on the thermodynamic hypothesis, are described. The conformational space is searched extensively at the united-residue level by using our physics-based UNRES energy function and the conformational space annealing method of global optimization. The lowest-energy coarse-grained structures are then co...
Recent advancements in computational methods for protein-structure prediction have made it possible to generate the high-quality de novo models required for ab initio phasing of crystallographic diffraction data using molecular replacement. Despite those encouraging achievements in ab initio phasing using de novo models, its success is limited only to those targets for which high-quality de nov...
Abstract In this work, the crystal structure and (RMSD) root-mean-square displacement of atoms in new cubic refractory interstitial alloys Ti0.74Mo0.26C Ti0.70Mo0.30C were determined by neutron diffraction. These are obtained powder metallurgy sintering fine powders titanium carbides TiC molybdenum MoC. The values RMSD these alloys, methods least squares full-profile analysis from diffraction d...
BACKGROUND PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemical structure similarity at some level. PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs. It i...
We have developed SPICKER, a simple and efficient strategy to identify near-native folds by clustering protein structures generated during computer simulations. In general, the most populated clusters tend to be closer to the native conformation than the lowest energy structures. To assess the generality of the approach, we applied SPICKER to 1489 representative benchmark proteins </=200 residu...
Reliable prediction of model accuracy is an important unsolved problem in protein structure modeling. To address this problem, we studied 24 individual assessment scores, including physics-based energy functions, statistical potentials, and machine learning-based scoring functions. Individual scores were also used to construct approximately 85,000 composite scoring functions using support vecto...
Strength, or maximum joint torque, is a fundamental factor governing human movement, and is regularly assessed for clinical and rehabilitative purposes as well as for research into human performance. This study aimed to identify the most appropriate protocol for fitting a maximum voluntary torque function to experimental joint torque data. Three participants performed maximum isometric and conc...
Quantitative analysis of atmospheric optical properties and surface reflectance can be performed by applying radiative transfer theory in the Atmosphere-Earth coupled system, for the atmospheric correction of hyperspectral remote sensing data. This paper describes a new physically-based algorithm to retrieve the aerosol optical thickness at 550 nm (τ(550)) and the surface reflectance (ρ) from a...
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 significant 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 wer...
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