Endocrine patterns before and after examination stress in males and females

Plasma levels of cortisol, adrenocorticotropin (ACTH), and growth hormone (GH), were determined by radioimmunoassay in medical students just before (Exp.1) plasma values of cortisol were higher than their control values in both sexes, statistically significantly, however, only in males. The difference of cortisol behavior between the sexes was not significant. The males' ACTH values were lower than their control levels, but there was no such difference in the females. Plasma levels and differences of growth hormone varied greatly in both sexes. After the examination (Exp.2) plasma values of cortisol were unaffected compared with their control values in both sexes. The ACTH values were lower than the control values in both sexes, significantly though only in the males. The GH values were higher than control values in the males but not in the females. The results are in line with previous observations suggesting that psychological stress is associated with slightly different hormonal effects in males and females.     

Caring across Boundaries versus Keeping Boundaries Intact: Links between Moral Values and Interpersonal Orientations

Prior work has established robust diversity in the extent to which different moral values are endorsed. Some people focus on values related to caring and fairness, whereas others assign additional moral weight to ingroup loyalty, respect for authority and established hierarchies, and purity concerns. Five studies explore associations between endorsement of distinct moral values and a suite of interpersonal orientations: Machiavellianism, prosocial resource distribution, Social Dominance Orientation, and reported likelihood of helping and not helping kin and close friends versus acquaintances and neighbors. We found that Machiavellianism (Studies 1, 3, 4, 5) (e.g., amorality, controlling and status-seeking behaviors) and Social Dominance Orientation (Study 4) were negatively associated with caring values, and positively associated with valuation of authority. Those higher in caring values were more likely to choose prosocial resource distributions (Studies 2, 3, 4) and to report reduced likelihood of failing to help kin/close friends or acquaintances (Study 4). Finally, greater likelihood of helping acquaintances was positively associated with all moral values tested except authority values (Study 4). The current work offers a novel approach to characterizing moral values and reveals a striking divergence between two kinds of moral values in particular: caring values and authority values. Caring values were positively linked with prosociality and negatively associated with Machiavellianism, whereas authority values were positively associated with Machiavellianism and Social Dominance Orientation.     

Predicted SAR in Sprague-Dawley rat as a function of permittivity values

Specific absorption rate (SAR) value is dependent on permittivity value. However, variability in the published permittivity values for human and animal tissue and the development of sophisticated 3-dimensional digital anatomical models to predict SAR values has resulted in the need to understand how model parameters (permittivity value) affect the predicted whole body and localized SAR values. In this paper, we establish the partial derivative of whole body SARs and localized SAR values (defined as SAR for individual organs with respect to a change in the permittivity values of all tissue types, as well as for those tissues with the most variable permittivity values. Variations in the published permittivity values may substantially influence whole body and localized SAR values, but only under special conditions. Orientation of the exposed object to the incident electromagnetic wave is one of the most crucial factors. Published 2001 Wiley-Liss, Inc.     

Use and non-use values as motivational construct dimensions for farm animal welfare: impacts on the economic outcome for the farm

This study explored how farmers’ motivation in terms of use values and/or non-use values to work with farm animal welfare are associated with the economic outcome for the farm. Use values in farm animal welfare refer to economic value derived from productivity and profitability considerations. Non-use values in farm animal welfare refer to economic value derived from good animal welfare, irrespective of the use the farmer derives from the animal, currently or in the future. The analysis was based on detailed information about the income statements of a sample of Swedish dairy farmers, obtained from the Swedish Farm Economic Survey, complemented with survey information about their perceived use and non-use values in farm animal welfare. The findings suggest that farm economic outcome is significantly associated with motivation in terms of use values, but not so much with motivation in terms of non-use values. This is interesting from a policy point of view, because it indicates that farmers with different approaches to farm animal welfare may experience different economic outcomes for their farms. Findings can, for instance, be used to strengthen farmers’ engagement in various private quality assurance standards, which generally focus on values of non-use type, by pointing to that realisation of such values will not impair the economic outcome of the farms. Moreover, findings also suggest that farmers’ economic incentives for engagement in such standards may need to be further strengthened in order to become more attractive, as findings point to that a focus on non-use values generally is not associated with more favourable economic outcomes.     

Reliability of Ellenberg indicator values for moisture,nitrogen and soil reaction: a comparison with field measurements

Abstract. Ellenberg indicator values for moisture, nitrogen and soil reaction were correlated with measured soil and vegetation parameters. Relationships were studied through between‐species and between‐site comparisons, using data from 74 roadside plots in 14 different plant communities in The Netherlands forming a wide range. Ellenberg moisture values correlated best with the average lowest moisture contents in summer. Correlations with the annual average groundwater level and the average spring level were also good. Ellenberg N‐values appeared to be only weakly correlated with soil parameters, including N‐mineralization and available mineral N. Instead, there was a strong relation with biomass production. We therefore endorse Hill & Carey's (1997) suggestion that the term N‐values be replaced by ‘productivity values'. For soil reaction, many species values appeared to need regional adjustment. The relationship with soil pH was unsatisfactory; mean indicator values were similar for all sites at pH > 4.75 because of wide species tolerances for intermediate pH levels. Site mean reaction values correlated best (r up to 0.92) with the total amount of calcium (exchangeable Ca²⁺ plus Ca from carbonates). It is therefore suggested that reaction values are better referred to as ‘calcium values'. Using abundance values as weights when calculating mean indicator values generally improved the results, but, over the wide range of conditions studied, differences were small. Indicator values for bryophytes appeared well in line with those for vascular plants. It was noted that the frequency distributions of indicator values are quite uneven. This creates a tendency for site mean values to converge to the value most common in the regional species pool. Although the effect on overall correlations is small, relationships tended to be less linear. Uneven distributions also cause the site mean indicator values at which species have their optimum to deviate from the actual Ellenberg values of these species. Suggestions for improvements are made. It is concluded that the Ellenberg indicator system provides a very valuable tool for habitat calibration, provided the appropriate parameters are considered.     

“We Want Our Children to Grow Up to See These Animals:” Values and Protected Areas Governance in Canada, Ghana and Tanzania

Environmental governance research has paid insufficient attention to scholarship on values even though environmental values is a well-studied field. This paper begins to unpack the relationship between values and governance with a particular focus on protected areas governance and in light of ideas such as the distinction between held values and assigned values. We report on research from four case studies in Canada, Ghana and Tanzania, each of which investigated the values, interests and objectives of people in a rural community and ways in which these are reflected, or not, in governance arrangements for an adjacent protected area. Despite very diverse contexts, two held values that were encountered in each of the four case studies could be described as responsibility toward future generations and respect for and appreciation of nature. The existence of what may be universal values does not negate the importance of culture and place: similar held values are translated, through the particular circumstances of different individuals, communities and cultures, into a diversity of assigned values, interests and positions. The attention that governance processes have given to local people’s fundamental held values in three of the cases, and the ignoring of such values in the fourth, have had important implications for the relationship between community members and the adjacent protected area. We argue that systems for governance would do well to explicitly engage with values by supporting local articulation of values and by facilitating dialogue and deliberation amongst diverse stakeholders around their values.     

活性污泥微型动物种群动态与水质净化效能的关系

2001～2002年,系统地研究了高碑店污水厂四系列曝气池活性污泥中的微型动物种群动态与水质变化的相互关系。在该污水处理系统的四系列曝气池内所发现的122种原生动物中,褶累枝虫(Epistylis plicatilis)、沟钟虫(Vorticella convallaria)、有肋檐纤虫(Aspidisca costata)和半圆表壳虫(Arcella hemisphaerica)是经常大量出现的原生动物种类。冬季褶累枝虫占绝对优势。5月和6月,有肋檐纤虫为活性污泥动物群落的优势种群。纤毛虫和后口动物总数越多,污水净化效能越强,污泥的沉降性越好。游泳类纤毛虫总数与出水BOD5值呈正相关,固着类纤毛虫的多样性值与出水的总氮呈正相关,爬行类纤毛虫的多样性值与出水的硝态氮和出水总磷都呈正相关,与厌氧段总磷呈负相关。研究结果表明,微型动物种群动态规律与污水处理效果关系密切,该厂污水处理系统中四系列的硝化和反硝化显著,活性污泥的运转效能良好,各种主要污染物得到有效净化[动物学报49(6)：775～786,2003]。     

Obesity and thyroid function. 2. The effect of prolonged caloric restriction on Achilles tendon reflex values.

The results obtained are indicative of changes in thyroid function during prolonged caloric restriction. Achilles tendon reflex values were studied in obese individuals under reducing treatment. More pronounced weight loss during the first three months was associated with a shortening of Achilles tendon reflex values, or its values remained unchanged. From the sixth month on a growing percentage of obese patients in our group displayed prolongation of Achilles tendon reflex values coupled with a decrease in weight showed a statistically significant prolongation of Achilles tendon reflex values. Thyreoglobulin given at this stage normalised Achilles tendon values and reinduced weight decrease.     

Synthesized effective atomic numbers for commercially available dual-energy CT

PurposeThe objective of this study was to assess synthesized effective atomic number (Z_eff) values with a new developed tissue characteristic phantom and contrast material of varying iodine concentrations using single-source fast kilovoltage switching dual-energy CT (DECT) scanner.MethodsA newly developed multi energy tissue characterisation CT phantom and an acrylic phantom with various iodine concentrations of were scanned using single-source fast kilovoltage switching DECT (GE-DECT) scanner. The difference between the measured and theoretical values of Z_eff were evaluated. Additionally, the difference and coefficient of variation (CV) values of the theoretical and measured values were compared with values obtained with the Canon-DECT scanner that was analysed in our previous study.ResultsThe average Z_eff difference in the Multi-energy phantom was within 4.5%. The average difference of the theoretical and measured Z_eff values for the acrylic phantom with variation of iodine concentration was within 3.3%. Compared to the results for the single-source Canon-DECT scanner used in our previous study, the average difference and CV of the theoretical and measured Z_eff values obtained with the GE-DECT scanner were markedly smaller.ConclusionsThe accuracy of the synthesized Z_eff values with GE-DECT had a good agreement with the theoretical Z_eff values for the Multi-Energy phantom. The GE-DECT could reduce the noise and the accuracy of the Z_eff values than that with Canon-DECT for the varying iodine concentrations of contrast medium.Advances in knowledgeThe accuracy and precision of the Z_eff values of the contrast medium with the GE-DECT could be sufficient with human equivalent materials.     

ICAM-1, ELAM-1, TNF-alpha and IL-6 in serum and blister liquid of pemphigus vulgaris patients

The levels of ICAM-1, ELAM-1, TNF-alpha and IL-6 were determined in 12 patients with pemphigus vulgaris (PV) both in serum and the blister liquid. As a control, the same parameters were determined in 7 patients with herpes zoster (HZ). The patients with PV presented significantly higher values of ICAM-1 in the blister liquid, as compared to the serum values. The values of TNF-alpha and IL-6 were increased both in serum and the blister liquid. The ELAM-1 values did not show significant differences between serum and the blister liquid. In HZ patients, the blister liquid values did not significantly exceed the serum values both for ICAM-1 and ELAM-1. TNF-alpha and IL-6 presented high values both in serum and the blister liquid. We consider that the high values of ICAM-1 in the blister liquid from PV patients suggest the involvement of this adhesion molecule in the PV pathogenic features. The implication of ICAM-1 could be nonspecific and limited, and could possibly represent a reaction to the destruction of the desmosomal bonds within keratinocytes.     

Rating species sensitivity throughout gradient systems – a consistent approach for the Baltic Sea

Evaluating the state of benthic communities has played an important role in water quality assessments. Indices incorporating species sensitivities, richness and densities are commonly applied. In Europe, the importance of benthic indices has increased in the last years with the implementation of the European Marine Strategy Framework Directive (MSFD) which at the same time demands the applicability of an index across regional scales. To date, environmental variability is rarely considered in benthic indices and most sensitivity rankings have the disadvantages of static values (i.e. the same value in all areas), expert judgement and a limited geographical range.This study presents species sensitivity values calculated along environmental gradients for the Baltic Sea. Sensitivities were calculated according to the procedure of the Benthic Quality Index (BQI). We created a matrix of subregions, classes of salinity, depth and gear to identify comparable subsets for data analysis. Altogether, 19 subsets were defined within the Baltic Sea basins. Sensitivity values were calculated for 329 species out of a total of 678 species that were recorded in this study. Sensitivity values of taxa vary between subsets as it was expected for different environmental conditions. Most sensitivity values can be assigned to species occurring in euhaline and polyhaline waters. Distribution of species with high and low sensitivity values differed along the salinity gradient. In euhaline waters more species with high sensitivity values occurred than species with low sensitivity values, while in mesohaline waters the ratio of high and low sensitivity values among species was almost equal. In oligohaline waters more species with lower sensitivity values were present.For the first time, sensitivity values were calculated for a large number of species using the same method for the entire Baltic Sea. This results in a Baltic-wide comprehensive set of sensitivity values based on a dataset across subregional borders, and divided along environmental gradients and gear type. The same principles can be applied to transient waters from rivers to coastal lagoons as well as to other environments with gradients of, e.g. hydrodynamic characteristics. Publicly available sensitivity values will increase transparency and support the improvement of state assessments under the MSFD.     

Steroids and human breast cancer.

Normal mammary gland cells are sensitive to a number of hormones, of which estrogen and prolactin exert the most obvious effects. Some breast cancer cells are also sensitive. Cytoplasmic receptor sites for each hormone are responsible for the interaction between the hormone and the cell. The presence of estrogen receptor has been especially studied in humans. Data collected from several sources are reviewed. The prese nce of estrogen receptors has been assayed in 154 primary breast tumors and 72 metastatic breast tumors for correlation with response to endocri ne therapy. Positive values were found in 70% of primary and 58% of metastatic specimens. Of 211 treatment trials, ablative therapy produced objective tumor regressions in 33%. Of the 94 trials with negative receptor values, only 8 were successful while 59 of the 107 trials in patients with positive receptor values succeeded. In those with borderline tumor receptor, values had a 30% response. With additive therapy, 34% of 170 trials showed tumor regression. Of these, 82 had negat ive receptor values but 8% were successful, whereas of 85 with positive receptor values, 60% were favorable. With miscellaneous therapy, 27% of 55 trials gave responses to a variety of endocrine therapies, including antiestrogens. The 32 with negative receptor values gave 16% of favorable responses whereas 43% of 23 trials in those with positive receptor values succeeded. Estrogen receptor assays performed routinely would spare patients with negative results from unnecessary major ablative therapy. Of those with positive findings, 55-60% might be benefited. The fact that all with positive receptor values do not respond is attributed to the fact that this is only part of the hormonal control system. Other biochemical lesions are assumed to have occurred in patients when endocrine therapy fails despite positive estrogen receptor levels as measured.     

Charge-charge interactions are key determinants of the pK values of ionizable groups in ribonuclease Sa (pI=3.5) and a basic variant (pI=10.2)

The pK values of the titratable groups in ribonuclease Sa (RNase Sa) (pI=3.5), and a charge-reversed variant with five carboxyl to lysine substitutions, 5K RNase Sa (pI=10.2), have been determined by NMR at 20 degrees C in 0.1M NaCl. In RNase Sa, 18 pK values and in 5K, 11 pK values were measured. The carboxyl group of Asp33, which is buried and forms three intramolecular hydrogen bonds in RNase Sa, has the lowest pK (2.4), whereas Asp79, which is also buried but does not form hydrogen bonds, has the most elevated pK (7.4). These results highlight the importance of desolvation and charge-dipole interactions in perturbing pK values of buried groups. Alkaline titration revealed that the terminal amine of RNase Sa and all eight tyrosine residues have significantly increased pK values relative to model compounds.A primary objective in this study was to investigate the influence of charge-charge interactions on the pK values by comparing results from RNase Sa with those from the 5K variant. The solution structures of the two proteins are very similar as revealed by NMR and other spectroscopic data, with only small changes at the N terminus and in the alpha-helix. Consequently, the ionizable groups will have similar environments in the two variants and desolvation and charge-dipole interactions will have comparable effects on the pK values of both. Their pK differences, therefore, are expected to be chiefly due to the different charge-charge interactions. As anticipated from its higher net charge, all measured pK values in 5K RNase are lowered relative to wild-type RNase Sa, with the largest decrease being 2.2 pH units for Glu14. The pK differences (pK(Sa)-pK(5K)) calculated using a simple model based on Coulomb's Law and a dielectric constant of 45 agree well with the experimental values. This demonstrates that the pK differences between wild-type and 5K RNase Sa are mainly due to changes in the electrostatic interactions between the ionizable groups. pK values calculated using Coulomb's Law also showed a good correlation (R=0.83) with experimental values. The more complex model based on a finite-difference solution to the Poisson-Boltzmann equation, which considers desolvation and charge-dipole interactions in addition to charge-charge interactions, was also used to calculate pK values. Surprisingly, these values are more poorly correlated (R=0.65) with the values from experiment. Taken together, the results are evidence that charge-charge interactions are the chief perturbant of the pK values of ionizable groups on the protein surface, which is where the majority of the ionizable groups are positioned in proteins.     

Disparities between Ophthalmologists and Patients in Estimating Quality of Life Associated with Diabetic Retinopathy

Background

This study aimed to evaluate and compare the utility values associated with diabetic retinopathy (DR) in a sample of Chinese patients and ophthalmologists.

Methods

Utility values were evaluated by both the time trade-off (TTO) and rating scale (RS) methods for 109 eligible patients with DR and 2 experienced ophthalmologists. Patients were stratified by Snellen best-corrected visual acuity (BCVA) in the better-seeing eye. The correlations between the utility values and general vision-related health status measures were analyzed. These utility values were compared with data from two other studies.

Results

The mean utility values elicited from the patients themselves with the TTO (0.81; SD 0.10) and RS (0.81; SD 0.11) methods were both statistically lower than the mean utility values assessed by ophthalmologists. Significant predictors of patients’ TTO and RS utility values were both LogMAR BCVA in the affected eye and average weighted LogMAR BCVA. DR grade and duration of visual dysfunction were also variables that significantly predicted patients’ TTO utility values. For ophthalmologists, patients’ LogMAR BCVA in the affected eye and in the better eye were the variables that significantly predicted both the TTO and RS utility values. Patients’ education level was also a variable that significantly predicted RS utility values. Moreover, both diabetic macular edema and employment status were significant predictors of TTO and RS utility values, whether from patients or ophthalmologists. There was no difference in mean TTO utility values compared to our American and Canadian patients.

Conclusions

DR caused a substantial decrease in Chinese patients’ utility values, and ophthalmologists substantially underestimated its effect on patient quality of life.     

Electric fields induced in rat and human models by 60-Hz magnetic fields: comparison of calculated and measured values.

The calculated distribution of electric fields induced in homogeneous human and rat models by a 60-Hz magnetic field is compared with values measured in instrumented mannequins. The calculated values agree well with measured values.     

Dependence on exercise intensity of changes in electrolyte secretion from the skin sampled by a simple method

Secreta from the palm and forearm was sampled for 1-min periods by a new technique, using a glass cylinder. Subjects exercised for 10-min periods at successive intensities of 40%, 50% and 65% VO2max with a leg ergometer operated in the supine position. Changes in the concentrations (values) of Na+, K+ and Cl- in their secreta during exercise were investigated. Significant positive correlations were found between the values of any two electrolytes in samples from the palm or the forearm, but the correlations between values for any one of the three electrolytes from the two sites were not significant. Values for concentrations of the electrolytes were significantly higher in samples from the palm than in those from the forearm at rest, 10 min after the beginning of exercise and at the end of exercise. No significant correlation was found between values for electrolytes in samples from the palm and the exercise intensity, but values for Na+ in samples from the forearm increased stepwise with increase in exercise intensity, and similar tendencies were observed for values of K+ and Cl-. The values for the three electrolytes in samples from the forearm, but not the palm, were significantly correlated with values for blood lactate, the percentage of VO2max and the heart rate. These results suggest that the present technique is suitable for successive samplings of secreta from the forearm, and that values for the electrolytes in samples are useful indices of exercise intensity.     

Use and improvement of Ellenberg's indicator values in deciduous forests of the Boreo-nemoral zone in Sweden

Ellenberg's indicator values for light, moisture and reaction were tested in deciduous hardwood forests of the Boreo-nemoral zone m Sweden Weighted averages of indicator values were calculated and correlated with field measurements for two test sets of relevés The best, highly significant correlations were found for reaction, particularly for weighted averages based on vascular plant species Significant correlations were also found for light, whereas those for moisture were less good and only partly significant Weighted averages based on presence/absence values and those based on cover/abundance values were generally very similar to each other, but showed differences in their correlations with actual measurements
A training set of relevés was used to calculate optima and ecological amplitudes of the most common species Under certain conditions, the original indicator values were replaced by these optima in order to obtain improved indicator values for Swedish deciduous forests These were correlated with the same test sets of field measurements as the original values and clearly gave better results for light as well as for reaction regarding vascular plants No clear differences were found for moisture and reaction regarding bryophytes For the majority of species, the original indicator values also expressed the ecological optima in Swedish deciduous forests as determined by this study However, several species, most of them preferring more open habitats, showed ecological optima and amplitudes that considerably deviated from central European conditions In conclusion, Ellenberg's indicator values can successfully be used in south Swedish deciduous forests, particularly after calibration of the values according to regional deviations     

Impaired glucose metabolism in hypertensive patients

We have studied glucose tolerance under carefully controlled conditions in 79 patients with arterial hypertension. The results show that, in patients with arterial hypertension but without clinical diabetes mellitus, the glucose tolerance was abnormal in 77.3% and normal in 22.3%. The corresponding figure in the control group of normotensive subjects was 0%. In each test the responses to glucose administration were analyzed by plotting the logarithm of the blood glucose concentration against time. For the points between 60 and 120 min, corresponding to the periods following glucose administration, a linear relationship was obtained and showed a decline at an exponential rate, as noted by other observers. An estimate of the volume of distribution of glucose was obtained as follows. Values observed in hypertensives with a pathological percent fall in blood glucose per minute (Kg) were 29.8 +/- 12.0 (mean +/- SD) liters and those in normal subjects with normal Kg values had a mean of 14.35 +/- 2.98, the difference being highly significant (p less than 0.0001). The results of the theoretical glucose concentration are also presented. Those obtained from subjects with normal Kg values (359.0 +/- 58.4 mg/dl) are significantly higher than in subjects with pathological Kg values (257.6 +/- 51.3 mg/dl; p less than 0.0001). All patients with either pathological or normal Kg values had normal glucose concentration levels, fasting blood sugar and no glucose in the urine specimen. The difference between pathological Kg values (107.0 +/- 25.8 mg/dl) and normal Kg values (90.6 +/- 13.0 mg/dl) was not found to be statistically different (p greater than 0.05). The distribution and means of glucose half time in controls with normal Kg values and hypertensives with pathological Kg values were: 63.5 +/- 11.5 and 137.8 +/- 48.1 min, respectively. The difference between normal and pathological Kg values being statistically significant at a confidence level above 99.5%. We also studied the free glucose pool at zero time. A significantly higher level was found in hypertensives with pathological Kg values, again indicating an impairment in glucose metabolism in this group: 90.6 +/- 26.5 vs. 65.0 +/- 5.4 g (p less than 0.0001). Another study showed an estimate of the mean cellular glucose uptake (MCUg) per minute and per kilogram body weight. The MCUg following glucose loading decreased considerably in hypertensives with pathological Kg values. The percentage reduction ranged between 50 and 55% hypertensives with pathological Kg values 4.1 +/- 0.8, and normotensives with normal Kg values, 8.0 +/- 0.6 (p less than 0.0001).(ABSTRACT TRUNCATED AT 400 WORDS)     

Differences in stomatal and photosynthetic characteristics of five diploidy wheat species

Five diploidy wheat species were chosen as research materials to determine the differences in stomatal and photosynthetic characteristics. The results of the study showed that species with S genomes (Ae. Sect. Sitopsis) had the largest values in stomatal length, girth and area, and the lowest values in stomatal width, density and index. On the contrary, the species with D genomes (Ae. Tauschii) had the highest values in stomatal width, density and index, and the lowest values in stomatal length, girth and area. The net photosynthetic rate (Pn) and stomatal conductance (Gs) were higher in species with D genomes (Ae. Tauschii) and lower in species with S genomes (Ae. Sect. Sitopsis), respectively. The net photosynthetic rate showed significant correlation with stomatal conductivity, and the changes in intercellular CO₂ content showed the opposite trend to the changes in stomatal limitation, indicating that the stomatal conductivity is the main factor limiting the photosynthetic rate. T. urartu with higher net photosynthetic ability showed higher values in stomatal conductivity and stomatal limitation, and lower values in intercellular CO₂ content. However, T. boeoticum showed the opposite trend. T. urartu had higher values of chlorophyll content in flag leaf area, while T. boeoticum had lower values, indicating that there might be higher chlorophyll content.     

Very fast empirical prediction and rationalization of protein pKa values

A very fast empirical method is presented for structure-based protein pKa prediction and rationalization. The desolvation effects and intra-protein interactions, which cause variations in pKa values of protein ionizable groups, are empirically related to the positions and chemical nature of the groups proximate to the pKa sites. A computer program is written to automatically predict pKa values based on these empirical relationships within a couple of seconds. Unusual pKa values at buried active sites, which are among the most interesting protein pKa values, are predicted very well with the empirical method. A test on 233 carboxyl, 12 cysteine, 45 histidine, and 24 lysine pKa values in various proteins shows a root-mean-square deviation (RMSD) of 0.89 from experimental values. Removal of the 29 pKa values that are upper or lower limits results in an RMSD = 0.79 for the remaining 285 pKa values.