Depth: a web server to compute depth, cavity sizes, detect potential small-molecule ligand-binding cavities and predict the pK(a) of ionizable residues in proteins

Residue depth accurately measures burial and parameterizes local protein environment. Depth is the distance of any atom/residue to the closest bulk water. We consider the non-bulk waters to occupy cavities, whose volumes are determined using a Voronoi procedure. Our estimation of cavity sizes is statistically superior to estimates made by CASTp and VOIDOO, and on par with McVol over a data set of 40 cavities. Our calculated cavity volumes correlated best with the experimentally determined destabilization of 34 mutants from five proteins. Some of the cavities identified are capable of binding small molecule ligands. In this study, we have enhanced our depth-based predictions of binding sites by including evolutionary information. We have demonstrated that on a database (LigASite) of similar to 200 proteins, we perform on par with ConCavity and better than MetaPocket 2.0. Our predictions, while less sensitive, are more specific and precise. Finally, we use depth (and other features) to predict pK(a)s of GLU, ASP, LYS and HIS residues. Our results produce an average error of just <1 pH unit over 60 predictions. Our simple empirical method is statistically on par with two and superior to three other methods while inferior to only one. The DEPTH server (http://mspc.bii.a-star.edu.sg/depth/) is an ideal tool for rapid yet accurate structural analyses of protein structures.

Small-Angle Neutron Scattering Studies of Hemoglobin Confined Inside Silica Tubes of Varying Sizes

In addition to the chemical nature of the surface, the dimensions of the confining host exert a significant influence on confined protein structures; this results in immense biological implications, especially those concerning the enzymatic activities of the protein. This study probes the structure of hemoglobin (Hb), a model protein, confined inside silica tubes with pore diameters that vary by one order of magnitude (approximate to 20-200 nm). The effect of confinement on the protein structure is probed by comparison with the structure of the protein in solution. Small-angle neutron scattering (SANS), which provides information on protein tertiary and quaternary structures, is employed to study the influence of the tube pore diameter on the structure and configuration of the confined protein in detail. Confinement significantly influences the structural stability of Hb and the structure depends on the Si-tube pore diameter. The high radius of gyration (R-g) and polydispersity of Hb in the 20 nm diameter Si-tube indicates that Hb undergoes a significant amount of aggregation. However, for Si-tube diameters greater or equal to 100 nm, the R-g of Hb is found to be in very close proximity to that obtained from the protein data bank (PDB) reported structure (R-g of native Hb=23.8 angstrom). This strongly indicates that the protein has a preference for the more native-like non-aggregated state if confined inside tubes of diameter greater or equal to 100 nm. Further insight into the Hb structure is obtained from the distance distribution function, p(r), and ab initio models calculated from the SANS patterns. These also suggest that the Si-tube size is a key parameter for protein stability and structure.

STM verification of the reduction of the Young's modulus of CdS nanoparticles at smaller sizes

We demonstrate the first STM evaluation of the Young's modulus (E) of nanoparticles (NPs) of different sizes. The sample deformation induced by tip-sample interaction has been determined using current-distance (I-Z) spectroscopy. As a result of tip-sample interaction, and the induced surface deformations, the I-z curves deviates from pure exponential dependence. Normally, in order to analyze the deformation quantitatively, the tip radius must be known. We show, that this necessity is eliminated by measuring the deformation on a substrate with a known Young's modulus (Au(111)) and estimating the tip radius, and afterwards, using the same tip (with a known radius) to measure the (unknown) Young's modulus of another sample (nanoparticles of CdS). The Young's modulus values found for 3 NP's samples of average diameters of 3.7, 6 and 7.5 nm, were E similar to 73%, 78% and 88% of the bulk value, respectively. These results are in a good agreement with the theoretically predicted reduction of the Young's modulus due to the changes in hydrostatic stresses which resulted from surface tension in nanoparticles with different sizes. Our calculation using third order elastic constants gives a reduction of E which scales linearly with 1/r (r is the NP's radius). This demonstrates the applicability of scanning tunneling spectroscopy for local mechanical characterization of nanoobjects. The method does not include a direct measurement of the tip-sample force but is rather based on the study of the relative elastic response. (C) 2014 Elsevier B.V. All rights reserved.

Toward an understanding of the turbidity measurement of fleterocoagulation rate constants of dispersions containing particles of different sizes

Our previous studies have shown that the determination of coagulation rate constants by turbidity measurement becomes impossible for a certain operating wavelength (that is, its blind point) because at this wavelength the change in the turbidity of a dispersion completely loses its response to the coagulation process. Therefore, performing the turbidity measurement in the wavelength range near the blind point should be avoided. In this article, we demonstrate that the turbidity measurement of the rate constant for coagulation of a binary dispersion containing particles of two different sizes (heterocoagulation) presents special difficulties because the blind point shifts with not only particle size but also with the component fraction. Some important aspects of the turbidity measurement for the heterocoagulation rate constant are discussed and experimentally tested. It is emphasized that the T-matrix method can be used to correctly evaluate extinction cross sections of doublets formed during the heterocoagulation process, which is the key data determining the rate constant from the turbidity measurement, and choosing the appropriate operating wavelength and component fraction are important to achieving a more accurate rate constant. Finally, a simple scheme in experimentally determining the sensitivity of the turbidity changes with coagulation over a wavelength range is proposed.

Complex stress functions and plastic zone sizes for notch cracks subjected to various loading conditions

In this paper, the conformal mapping method is used to solve the plane problem of an infinite plate containing a central lip-shaped notch subjected to biaxial loading at a remote boundary or a surface uniform pressure on the notch. The stress intensity factors KI and KII are obtained by the derived complex stress functions. The simple analytical expressions can be applied to the situation of cracks originating from a circular or an elliptical notch. The plastic zone sizes for such notch cracks are subsequently evaluated in light of the Dugdale strip yield concept. The results are consistent with available numerical data.

Market survey of the periwinkle Tympanotonus fuscatus in Rivers State: Sizes, prices, trade routes and exploitation levels

Tympanotonus fuscatus was collected from 23 markets through Rivers State (Nigeria), a few in neighbouring states, and from an unexploited population at Buguma. The size distribution of shells was determined,and information on prices and trade routes was also obtained. The mean shell length of specimens from the unexploited Buguma population was 46.4 mm, compared to 30.4 mm for the Buguma market samples. Mean sizes in other markets showed a geographic pattern: the smallest were from the Adoni-Ogoni-Opobo sector (28.1-30.9); the largest were from the Nembe-Brass sector (37.7-44.2) and Bendel State (35.7-45.6); The results suggest the population structure of Tympanotonus in much of Rivers State has been strongly impacted by overharvesting. They show that local market as well as some in Cross River State, are increasingly being supplied by road with specimens from the Benin River area of Bendel State. Differences between shell types; and relations between shell size, selling price and market distance from source, are also discussed

The use of aerial photographs for estimating school sizes of cetaceans

ENGLISH: The accuracy and precision of dolphin school size estimates based on aerial photograph counts were examined using data collected on recent aerial and ship surveys. These estimates were found to be accurate during a 1979research cruise aboard a tuna purse-seiner; dolphin schools were photographed from the ship’s helicopter, encircled with the purse-seine, and then counted as the dolphins were released from the net. A comparison of photographic estimates with these counts indicated that the relationship was fairly close and gave no indication of significantly differing from 1:1. During a 1980 aerial study, photographic estimates from different schools, passes, and camera formats were compared and were found to be quite precise with a standard deviation of approximately 60/0 of school size. Photographic estimates were also compared with estimates made by aerial observers. Most observers tended to underestimate school size, particularly for large schools. The variability among observers was high, indicating that observers should be individually calibrated. SPANISH: Se examinó la exactitud y la precisión de las estimaciones de la magnitud de los cardúmenes de delfines basadas en el cálculo de las fotografías aéreas, usando los datos obtenidos en los últimos reconocimientos aéreos y de los barcos. En 1979, durante un crucero de investigación en un cerquero atunero, se encontró que estas estimaciones eran acertadas; se fotografiaron los cardúmenes de delfines desde un helicóptero del barco, cercados con la red y luego se contaron a medida que se libraban los delfines de la red. Una comparación de las estimaciones fotográficas con estos cálculos indicó que la relación era bastante aproximada y no hubo indicación que se diferenció significativamente de la razón 1:1. Durante un estudio aéreo en 1980, se compararon las estimaciones fotográficas de diferentes del cardúmenes, en los pases y los formatos de las cámaras y se encontró que eran bastante precisos, con una desviación normal de cerca del 60/0 de la magnitud cardumen. Se compararon también las estimaciones fotográficas con las estimaciones realizadas por los observadores aéreos. La mayoría de los observadores tienden a subestimar la magnitud de los cardúmenes, especialmente los cardúmenes grandes. La variabilidad entre los observadores fue elevada, lo que indica que se deben calibrar individualmente los datos de observadores. (PDF contains 39 pages.)

Estimates of body sizes at maturation and at sex change, and the spawning seasonality and sex ratio of the endemic Hawaiian grouper (Hyporthodus quernus, F. Epinephelidae)

A case study of the reproductive biology of the endemic Hawaiian grouper or hapu’upu’u (Hyporthodus quernus) is presented as a model for comprehensive future studies of economically important epinephelid groupers. Specimens were collected throughout multiple years (1978–81, 1992–93, and 2005–08) from most reefs and banks of the Northwestern Hawaiian Islands. The absence of small males, presence of atretic oocytes and brown bodies in testes of mature males, and both developed ovarian and testicular tissues in the gonads of five transitional fish provided evidence of protogynous hermaphroditism. No small mature males were collected, indicating that Hawaiian grouper are monandrous (all males are sex-changed females). Complementary microscopic criteria also were used to assign reproductive stage and estimate median body sizes (L50) at female sexual maturity and at adult sex change from female to male. The L50 at maturation and at sex change was 580 ±8 (95% confidence interval [CI]) mm total length (TL) and 895 ±20 mm TL, respectively. The adult sex ratio was strongly female biased (6:1). Spawning seasonality was described by using gonadosomatic indices. Females began ripening in the fall and remained ripe through April. A February–June main spawning period that followed peak ripening was deduced from the proportion of females whose ovaries contained hydrated oocytes, postovulatory follicles, or both. Testes weights were not affected by season; average testes weight was only about 0.2% of body weight—an order of magnitude smaller than that for ovaries that peaked at 1–3% of body weight. The species’ reproductive life history is discussed in relation to its management.

Precision estimates and suggested sample sizes for length-frequency data

For most fisheries applications, the shape of a length-frequency distribution is much more important than its mean length or variance. This makes it difficult to evaluate at which point a sample size is adequate. By estimating the coefficient of variation of the counts in each length class and taking a weighted mean of these, a measure of precision was obtained that takes the precision in all length classes into account. The precision estimates were closely associated with the ratio of the sample size to the number of size classes in each sample. As a rule-of-thumb, a minimum sample size of 10 times the number of length classes in the sample is suggested because the precision deteriorates rapidly for smaller sample sizes. In absence of such a rule-of-thumb, samplers have previously under-estimated the required sample size for samples with large fish, while over-sampling small fish of the same species.

Spawning season, maturity sizes, and fecundity in blacktail comber (Serranus atricauda) (Serranidae) from the eastern-central Atlantic

Blacktail comber (Serranus atricauda G

Diet and feeding ecology of two sizes of Barbodes gonionotus (=Puntius gonionotus) and Oreochromis sp. in ricefields in Bangladesh

Fish culture experiments were conducted to compare and evaluate the feeding pattern and strategies, daily ration, gastric evacuation rates, dietary breadth, similarity and overlap of silver barb, Barbodes gonionotus, and tilapia, Oreochromis sp. (natural hybrid of O. mossambicus x O. niloticus) in a rice-fish system. B. gonionotus was found to be a macrophtophagous column feeder while Oreochromis sp. was a detrivorous benthophagic browser. Ontogenic shifts in diet were clearly observed in B. gonionotus while absent in Oreochromis sp. For both species, daily food ration for the small fish was twice as large as that for the large fish. Mean rates of gastric evacuation were 0.18 h super(1) for small and 0.05 h super(1) for large B. gonionotus and 0.09 h super(1) and 0.14h super(1) for small and large Oreochromis sp., respectively. In terms of intraspecific dietary width, the smaller sized individuals of both species had a wider dietary niche than the larger conspecifics. Larger fish increased their specialization and reliance on few food items with increasing size and competitive ability. When both species were reared together, B. gonionotus showed a wider niche width than tilapia. Wider interspecific niche width of B. gonionotus compared to that of tilapia and significant interspecific dietary overlap is likely to result in suppression of the growth of tilapia in mixed culture due to: 1) a high degree of specialization and reliance of tilapia on food of low-nutrient value, and 2) slower gastric evacuation rates as compared to B. gonionotus, which would allow B. gonionotus to outgrow similar sized tilapia.

Using bone measurements to estimate the original sizes of bluefish (Pomatomus saltatrix) from digested remains

The ability to estimate the original size of an ingested prey item is an important step in understanding the community and population structure of piscivorous predators (Scharf et al., 1998). More specifically, knowledge of original prey size is essential for deriving important biological information, such as predator consumption rates, biomass of the prey consumed, and selectivity of a predator towards a specific size class of prey (Hansel et al., 1988; Scharf et al., 1997; Radke et al., 2000). To accurately assess the overall “top-down” pressure a predator may exert on prey community structure, prey size is crucial. However, such information is often difficult to collect in the field (Trippel and Beamish, 1987). Stomach-content analyses are the most common methods for examining the diets of piscivorous fish, but the prey items found are often thoroughly digested and sometimes unidentifiable. As a result, obtaining a direct measurement of prey items is frequently impossible.

Beluga, Delphinapterus leucas, Group Sizes in Cook Inlet, Alaska, Based on Observer Counts and Aerial Video

Belugas, Delphinapterus leucas, groups were videotaped concurrent to observer counts during annual NMFS aerial surveys of Cook Inlet, Alaska, from 1994 to 2000. The videotapes provided permanent records of whale groups that could be examined and compared to group size estimates ade by aerial observers.Examination of the video recordings resulted in 275 counts of 79 whale groups. The McLaren formula was used to account for whales missed while they were underwater (average correction factor 2.03; SD=0.64). A correction for whales missed due to video resolution was developed by using a second, paired video camera that magnified images relative to the standard video. This analysis showed that some whales were missed either because their image size fell below the resolution of hte standard video recording or because two whales surfaced so close to each other that their images appeared to be one large whale. The correction method that resulted depended on knowing the average whale image size in the videotapes. Image sizes were measured for 2,775 whales from 275 different passes over whale groups. Corrected group sizes were calcualted as the product of the original count from video, the correction factor for whales missed underwater, and the correction factor for whales missed due to video resolution (averaged 1.17; SD=0.06). A regression formula was developed to estimate group sizes from aerial observer counts; independent variables were the aerial counts and an interaction term relative to encounter rate (whales per second during the counting of a group), which were regressed against the respective group sizes as calculated from the videotapes. Significant effects of encounter rate, either positive or negative, were found for several observers. This formula was used to estimate group size when video was not available. The estimated group sizes were used in the annual abundance estimates.