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81.
Two complementary approaches for systematic search in torsion angle space are described for the generation of all conformations of polypeptides which satisfy experimental NMR restraints, hard-sphere van der Waals radii, and rigid covalent geometry. The first procedure is based on a recursive, tree search algorithm for the examination of linear chains of torsion angles, and uses a novel treatment to propagate the search results to neighboring regions so that the structural consequences of the restraints are fully realized. The second procedure is based on a binary combination of torsion vector spaces for connected submolecules, and produces intermediate results in Cartesian space for a more robust restraint analysis. Restraints for NMR applications include bounds on torsion angles and internuclear distances, including relational and degenerate restraints involving equivalent and nonstereoassigned protons. To illustrate these methods, conformation search results are given for the tetrapeptide APGA restrained to an idealized -turn conformation, an alanine octapeptide restrained to a right-handed helical conformation, and the structured region of the peptide SYPFDV. 相似文献
82.
Güntert Peter Billeter Martin Ohlenschläger Oliver Brown Larry R. Wüthrich Kurt 《Journal of biomolecular NMR》1998,12(4):543-548
The new computer algorithm FOUND, which is implemented as an integrated module of the DYANA structure calculation program, is capable of performing systematic local conformation analyses by exhaustive grid searches for arbitrary contiguous fragments of proteins and nucleic acids. It uses torsion angles as the only degrees of freedom to identify all conformations that fulfill the steric and NMR-derived conformational restraints within a contiguous molecular fragment, as defined either by limits on the maximal restraint violations or by the fragment-based DYANA target function value. Sets of mutually dependent torsion angles, for example in ribose rings, are treated as a single degree of freedom. The results of the local conformation analysis include allowed torsion angle ranges and stereospecific assignments for diastereotopic substituents, which are then included in the input of a subsequent structure calculation. FOUND can be used for grid searches comprising up to 13 torsion angles, such as the backbone of a complete -helical turn or dinucleotide fragments in nucleic acids, and yields a significantly higher number of stereospecific assignments than the precursor grid search algorithm HABAS. 相似文献
83.
A free energy function, combining molecular mechanics energy with empirical solvation and entropic terms, is used for ranking near-native conformations that occur in the conformational search steps of homology modeling, i.e., side-chain search and loop closure calculations. Correlations between the free energy and RMS deviation from the X-ray structure are established. It is shown that generally both molecular mechanics and solvation/entropic terms should be included in the potential. The identification of near-native backbone conformations is accomplished primarily by the molecular mechanics term that becomes the dominant contribution to the free energy if the backbone is even slightly strained, as frequently occurs in loop closure calculations. Both terms become equally important if a sufficiently accurate backbone conformation is found. Finally, the selection of the best side-chain positions for a fixed backbone is almost completely governed by the solvation term. The discriminatory power of the combined potential is demonstrated by evaluating the free energies of protein models submitted to the first meeting on Critical Assessment of techniques for protein Structure Prediction (CASP1), and comparing them to the free energies of the native conformations. 相似文献
84.
85.
KENNETH A. Schmidt 《Evolutionary ecology》1998,12(3):263-277
Search effort is undirected when a forager has a stereotypical searching behaviour that results in fixed encounter rates with
its prey (e.g. diet choice models), and is directed when the forager can bias its encounter with a ‘chosen’ prey. If the bias
is complete, search is totally directed (e.g. habitat selection models). When the bias is incomplete (i.e. search modes are
not exclusive to a single prey type), search is partially directed. The inclusion of a prey type in the diet is then the result
of two decisions: (1) which prey to search for and (2) which prey to handle. The latter decision is determined by the ratio
of energy to handling time and the abundance of the preferred prey. The former decision is a function of the encounter probabilities
and densities of all potential prey types in addition to their ratio of energy to handling time. Assuming two prey types,
there are three distinct behavioural strategies: (1) search for the preferred prey/forage selectively; (2) search for the
preferred prey/forage opportunistically; and (3) search for the non-preferred prey/forage opportunistically. If prey are depletable
(i.e. prey occur in resource patches), the forager may switch search modes such that prey are depleted to the point where
the marginal values of the search modes are equalized.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
86.
87.
William J. Bell 《Journal of insect physiology》1985,31(11):837-847
Search orientation is controlled by information that is stored genetically, idiothetically or through learning and that is gained from internal and external sensory systems. Sources of variation in motor patterns could derive from any of the types of information, or could originate during the execution of the instructions derived from orientation information. Local search after resource utilization in the flies Musca demestica and Drosophila melanogaster can be addressed as an initial increase in turning rate and decrease in locomotory rate, followed by a transition in both measures to a lower turning rate and a higher locomotory rate characteristic of ranging. The search tactic of flies promotes accrual of discrete resources in a patch. A forward-moving tendency, combined with a “noisy” looping motor pattern, enhances resource-finding in both linear and non-linear resource patterns. The period before a fly leaves a patch—its giving-up-time—is a function of current resource density and the slope of the transition from local search to ranging: once a fly switches to the relatively straight path characteristic of ranging, the chances of it leaving the patch depends on whether or not another resource is encountered. Duration of local search is dependent on the genotype of an individual, level of starvation or satiation, resource quality (sucrose concentration) and quantity (patch size) and presence of resource-specific sensory information. 相似文献
88.
Unrestricted modification search reveals lysine methylation as major modification induced by tissue formalin fixation and paraffin embedding
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Bo Xu Yutaka Yoshida Oliver Horlacher Frederic Nikitin Samuel Garessus Sameh Magdeldin Naohiko Kinoshita Hidehiko Fujinaka Eishin Yaoita Miki Hasegawa Frederique Lisacek Tadashi Yamamoto 《Proteomics》2015,15(15):2568-2579
Formalin‐fixed paraffin‐embedded (FFPE) tissue is considered as an appropriate alternative to frozen/fresh tissue for proteomic analysis. Here we study formalin‐induced alternations on a proteome‐wide level. We compared LC‐MS/MS data of FFPE and frozen human kidney tissues by two methods. First, clustering analysis revealed that the biological variation is higher than the variation introduced by the two sample processing techniques and clusters formed in accordance with the biological tissue origin and not with the sample preservation method. Second, we combined open modification search and spectral counting to find modifications that are more abundant in FFPE samples compared to frozen samples. This analysis revealed lysine methylation (+14 Da) as the most frequent modification induced by FFPE preservation. We also detected a slight increase in methylene (+12 Da) and methylol (+30 Da) adducts as well as a putative modification of +58 Da, but they contribute less to the overall modification count. Subsequent SEQUEST analysis and X!Tandem searches of different datasets confirmed these trends. However, the modifications due to FFPE sample processing are a minor disturbance affecting 2–6% of all peptide‐spectrum matches and the peptides lists identified in FFPE and frozen tissues are still highly similar. 相似文献
89.
Sivakumar Prasanth Kumar Vilas R. Parmar Yogesh T. Jasrai Himanshu A. Pandya 《Journal of chemical biology》2015,8(3):95-105
Kinetin, a cytokinin which promotes seed germination by inhibiting the action of abscisic acid, is an important molecule known to trigger various molecular mechanisms by interacting with an array of proteins shown from experimental observations in various model organisms. We report here the prediction of most probable protein targets of kinetin from spinach proteome using in silico approaches. Inverse docking and ligand-based similarity search was performed using kinetin as molecule. The former method prioritized six spinach proteins, whereas the latter method provided a list of protein targets retrieved from several model organisms. The most probable protein targets were selected by comparing the rank list of docking and ligand similarity methods. Both of these methods prioritized chitinase as the most probable protein target (ΔGpred = 5.064 kcal/mol) supported by the experimental structure of yeast chitinase 1 complex with kinetin (PDB: 2UY5) and Gliocladium roseum chitinase complex with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (caffeine; 3G6M) which bears a 3D similarity of 0.43 with kinetin. An in vitro study to evaluate the effect of kinetin on spinach seed germination indicated that a very low concentration of kinetin (0.5 mg/l) did not show a significant effect compared to control in inducing seed germination process. Further, higher levels of kinetin (>0.5 mg/l) constituted an antagonist effect on spinach seed germination. It is anticipated that kinetin may have a molecular interaction with prioritized protein targets synthesized during the seed germination process and reduces growth. Thus, it appears that kinetin may not be a suitable hormone for enhancing spinach seed germination in vitro.
Electronic supplementary material
The online version of this article (doi:10.1007/s12154-015-0135-3) contains supplementary material, which is available to authorized users. 相似文献90.
Alvaro Rodriguez Carlos Fernandez-Lozano Julian Dorado Juan R. Rabuñal 《Analytical biochemistry》2014
Block-matching techniques have been widely used in the task of estimating displacement in medical images, and they represent the best approach in scenes with deformable structures such as tissues, fluids, and gels. In this article, a new iterative block-matching technique—based on successive deformation, search, fitting, filtering, and interpolation stages—is proposed to measure elastic displacements in two-dimensional polyacrylamide gel electrophoresis (2D–PAGE) images. The proposed technique uses different deformation models in the task of correlating proteins in real 2D electrophoresis gel images, obtaining an accuracy of 96.6% and improving the results obtained with other techniques. This technique represents a general solution, being easy to adapt to different 2D deformable cases and providing an experimental reference for block-matching algorithms. 相似文献