Dataset Information

In silico modeling of pH-optimum of protein-protein binding.

ABSTRACT: Protein-protein association is a pH-dependent process and thus the binding affinity depends on the local pH. In vivo the association occurs in a particular cellular compartment, where the individual monomers are supposed to meet and form a complex. Since the monomers and the complex exist in the same micro environment, it is plausible that they coevolved toward its properties, in particular, toward the characteristic subcellular pH. Here we show that the pH at which the monomers are most stable (pH-optimum) or the pH at which stability is almost pH-independent (pH-flat) of monomers are correlated with the pH-optimum of maximal affinity (pH-optimum of binding) or pH interval at which affinity is almost pH-independent (pH-flat of binding) of the complexes made of the corresponding monomers. The analysis of interfacial properties of protein complexes demonstrates that pH-dependent properties can be roughly estimated using the interface charge alone. In addition, we introduce a parameter beta, proportional to the square root of the absolute product of the net charges of monomers, and show that protein complexes characterized with small or very large beta tend to have neutral pH-optimum. Further more, protein complexes made of monomers carrying the same polarity net charge at neutral pH have either very low or very high pH-optimum of binding. These findings are used to propose empirical rule for predicting pH-optimum of binding provided that the amino acid compositions of the corresponding monomers are available.

SUBMITTER: Mitra RC

PROVIDER: S-EPMC3213863 | biostudies-literature | 2011 Mar

REPOSITORIES: biostudies-literature

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In silico modeling of pH-optimum of protein-protein binding.

Mitra Rooplekha C RC Zhang Zhe Z Alexov Emil E

Proteins 20101222 3

Protein-protein association is a pH-dependent process and thus the binding affinity depends on the local pH. In vivo the association occurs in a particular cellular compartment, where the individual monomers are supposed to meet and form a complex. Since the monomers and the complex exist in the same micro environment, it is plausible that they coevolved toward its properties, in particular, toward the characteristic subcellular pH. Here we show that the pH at which the monomers are most stable ...[more]

PMID: 21287623

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Project description:Historically crop models have been used to evaluate crop yield responses to nitrogen (N) rates after harvest when it is too late for the farmers to make in-season adjustments. We hypothesize that the use of a crop model as an in-season forecast tool will improve current N decision-making. To explore this, we used the Agricultural Production Systems sIMulator (APSIM) calibrated with long-term experimental data for central Iowa, USA (16-years in continuous corn and 15-years in soybean-corn rotation) combined with actual weather data up to a specific crop stage and historical weather data thereafter. The objectives were to: (1) evaluate the accuracy and uncertainty of corn yield and economic optimum N rate (EONR) predictions at four forecast times (planting time, 6th and 12th leaf, and silking phenological stages); (2) determine whether the use of analogous historical weather years based on precipitation and temperature patterns as opposed to using a 35-year dataset could improve the accuracy of the forecast; and (3) quantify the value added by the crop model in predicting annual EONR and yields using the site-mean EONR and the yield at the EONR to benchmark predicted values. Results indicated that the mean corn yield predictions at planting time (R2 = 0.77) using 35-years of historical weather was close to the observed and predicted yield at maturity (R2 = 0.81). Across all forecasting times, the EONR predictions were more accurate in corn-corn than soybean-corn rotation (relative root mean square error, RRMSE, of 25 vs. 45%, respectively). At planting time, the APSIM model predicted the direction of optimum N rates (above, below or at average site-mean EONR) in 62% of the cases examined (n = 31) with an average error range of ±38 kg N ha-1 (22% of the average N rate). Across all forecast times, prediction error of EONR was about three times higher than yield predictions. The use of the 35-year weather record was better than using selected historical weather years to forecast (RRMSE was on average 3% lower). Overall, the proposed approach of using the crop model as a forecasting tool could improve year-to-year predictability of corn yields and optimum N rates. Further improvements in modeling and set-up protocols are needed toward more accurate forecast, especially for extreme weather years with the most significant economic and environmental cost.

Dataset Information

In silico modeling of pH-optimum of protein-protein binding.

Publications

In silico modeling of pH-optimum of protein-protein binding.

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