Quantitative Detection of Tank Floor Defects by Pseudo-Color Imaging of Three-Dimensional Magnetic Flux Leakage Signals.

Highly integrated three-dimensional magnetic sensors have just been developed and have been used in some fields, such as angle measurement of moving objects. The sensor used in this paper is a three-dimensional magnetic sensor with three Hall probes highly integrated inside; 15 sensors are used to design the sensor array and then measure the magnetic field leakage of the steel plate; the three-dimensional component characteristics of the magnetic field leakage are used to determine the defect area. Pseudo-color imaging is the most widely used in the imaging field. In this paper, color imaging is used to process magnetic field data. Compared with analyzing the three-dimensional magnetic field information obtained directly, this paper converts the magnetic field information into color image information through pseudo-color imaging and then obtains the color moment characteristic values of the color image in the defect area. Moreover, the least-square support-vector machine and particle swarm optimization (PSO-LSSVM) algorithm are used to quantitatively identify the defects. The results show that the three-dimensional component of the magnetic field leakage can effectively determine the area range of defects, and it is feasible to use the color image characteristic value of the three-dimensional magnetic field leakage signal to identify defects quantitatively. Compared with a single component, the three-dimensional component can effectively improve the identification rate of defects.

Singular value decomposition for the correlation of atomic fluctuations with arbitrary angle.

Many proteins exhibit a critical property called allostery, which enables intra-molecular transmission of information between distal sites. Microscopically, allosteric response is closely related to correlated atomic fluctuations. Conventional correlation analysis correlates the atomic fluctuations at two sites by taking the dot product (DP) between the fluctuations, which accounts only for the parallel and antiparallel components. Here, we present a singular value decomposition (SVD) method that analyzes the correlation coefficient of fluctuation dynamics with an arbitrary angle between the correlated directions. In a model allosteric system, the second PDZ domain (PDZ2) in the human PTP1E protein, approximately one third of the strong correlations have near-perpendicular directions, which are underestimated in the conventional method. The discrimination becomes more prominent for residue pairs with larger separation. The results of the proposed SVD method are more consistent with the experimentally determined PDZ2 dynamics than those of conventional method. In addition, the SVD method improved the prediction accuracy of the allosteric sites in a dataset of 23 known allosteric monomer proteins. The proposed method may inspire extended investigation not only into allostery, but also into protein dynamics and drug design.

Interplay between binding affinity and kinetics in protein-protein interactions.

To clarify the interplay between the binding affinity and kinetics of protein-protein interactions, and the possible role of intrinsically disordered proteins in such interactions, molecular simulations were carried out on 20 protein complexes. With bias potential and reweighting techniques, the free energy profiles were obtained under physiological affinities, which showed that the bound-state valley is deep with a barrier height of 12 - 33 RT. From the dependence of the affinity on interface interactions, the entropic contribution to the binding affinity is approximated to be proportional to the interface area. The extracted dissociation rates based on the Arrhenius law correlate reasonably well with the experimental values (Pearson correlation coefficient R = 0.79). For each protein complex, a linear free energy relationship between binding affinity and the dissociation rate was confirmed, but the distribution of the slopes for intrinsically disordered proteins showed no essential difference with that observed for ordered proteins. A comparison with protein folding was also performed. Proteins 2016; 84:920-933. © 2016 Wiley Periodicals, Inc.

Three-dimensional domain swapping in the protein structure space.

Since the proposal of three-dimensional (3D) domain swapping, many 3D domain-swapped structures have been reported. However, when compared with the vast protein structure space, it is still unclear whether 3D domain swapping is a general mechanism for protein assembly. Here, we investigated this possibility by constructing a dataset consisting of more than 500 domain-swapped structures. The domain-swapped structures were mapped into the protein structure space. We found that about 10% of protein folds and 5% of protein families contain domain-swapped structures. When comparing the domain-swapped structures in a family/superfamily, we found that proteins within a family/superfamily can swap in different ways. Interface analysis revealed that the hinge loops contributed more than half of the open interface in 70% of bona fide domain-swapped dimers, indicating that the hinge loops play an important role in stabilizing the domain-swapped conformations. Our study supports the suggestion that domain swapping is a general property of all proteins and will facilitate further understanding the mechanism of 3D domain swapping.

Disordered linkers in multidomain allosteric proteins: Entropic effect to favor the open state or enhanced local concentration to favor the closed state?

There are many multidomain allosteric proteins where an allosteric signal at the allosteric domain modifies the activity of the functional domain. Intrinsically disordered regions (linkers) are widely involved in this kind of regulation process, but the essential role they play therein is not well understood. Here, we investigated the effect of linkers in stabilizing the open or the closed states of multidomain proteins using combined thermodynamic deduction and coarse-grained molecular dynamics simulations. We revealed that the influence of linker can be fully characterized by an effective local concentration [B]0 . When Kd is smaller than [B]0 , the closed state would be favored; while the open state would be preferred when Kd is larger than [B]0 . We used four protein systems with markedly different domain-domain binding affinity and structural order/disorder as model systems to understand the relationship between [B]0 and the linker length as well as its flexibility. The linker length is the main practical determinant of [B]0 . [B]0 of a flexible linker with 40-60 residues was determined to be in a narrow range of 0.2-0.6 mM, while a too short or too long length would dramatically decrease [B]0 . With the revealed [B]0 range, the introduction of a flexible linker makes the regulation of weakly interacting partners possible.

Binding cavities and druggability of intrinsically disordered proteins.

To assess the potential of intrinsically disordered proteins (IDPs) as drug design targets, we have analyzed the ligand-binding cavities of two datasets of IDPs (containing 37 and 16 entries, respectively) and compared their properties with those of conventional ordered (folded) proteins. IDPs were predicted to possess more binding cavity than ordered proteins at similar length, supporting the proposed advantage of IDPs economizing genome and protein resources. The cavity number has a wide distribution within each conformation ensemble for IDPs. The geometries of the cavities of IDPs differ from the cavities of ordered proteins, for example, the cavities of IDPs have larger surface areas and volumes, and are more likely to be composed of a single segment. The druggability of the cavities was examined, and the average druggable probability is estimated to be 9% for IDPs, which is almost twice that for ordered proteins (5%). Some IDPs with druggable cavities that are associated with diseases are listed. The optimism versus obstacles for drug design for IDPs is also briefly discussed.

[Fine root biomass of four main vegetation types in Daluo Mountain of Ningxia, Northwest China].

By the method of soil core sampling, this paper studied the fine root biomass, soil water content, and soil bulk density in 0-40 cm soil layer of four main vegetation types (Picea crassifolia forest, Pinus tabulaeformis forest, deciduous shrubs, and desert grassland) in Daluo Mountain of Ningxia, and the fine root biomass in the 0-40 cm soil layer of P. crassifolia forests with the ages of 50-, 70-, and 100 a. The fine root biomass of the four vegetation types was mainly distributed in 0-20 cm soil layer, with the rank of P. tabulaeformis forest > P. crassifolia forest > deciduous shrubs > desert grassland, and the fine root biomass of P. tabulaeformis forest was significantly higher than that of the other three vegetation types. The fine root biomass of the P. crassifolia forests with different ages was 70 a > 100 a > 50 a, and there were no significant differences in the live fine root biomass ratio and dead fine root biomass ratio among the three P. crassifolia forests. The soil water content in the 0-40 cm soil layer of the four vegetation types was P. crassifolia forest > P. tabulaeformis forest > deciduous shrubs > desert grassland, while the soil bulk density followed an opposite pattern, and was significantly negatively correlated with the fine root biomass.