Dataset Information

Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.

ABSTRACT: Biomolecules form dynamic ensembles of many inter-converting conformations which are key for understanding how they fold and function. However, determining ensembles is challenging because the information required to specify atomic structures for thousands of conformations far exceeds that of experimental measurements. We addressed this data gap and dramatically simplified and accelerated RNA ensemble determination by using structure prediction tools that leverage the growing database of RNA structures to generate a conformation library. Refinement of this library with NMR residual dipolar couplings provided an atomistic ensemble model for HIV-1 TAR, and the model accuracy was independently supported by comparisons to quantum-mechanical calculations of NMR chemical shifts, comparison to a crystal structure of a substate, and through designed ensemble redistribution via atomic mutagenesis. Applications to TAR bulge variants and more complex tertiary RNAs support the generality of this approach and the potential to make the determination of atomic-resolution RNA ensembles routine.

SUBMITTER: Shi H

PROVIDER: S-EPMC7608651 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Publications

Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.

Shi Honglue H Rangadurai Atul A Abou Assi Hala H Roy Rohit R Case David A DA Herschlag Daniel D Yesselman Joseph D JD Al-Hashimi Hashim M HM

Nature communications 20201102 1

Biomolecules form dynamic ensembles of many inter-converting conformations which are key for understanding how they fold and function. However, determining ensembles is challenging because the information required to specify atomic structures for thousands of conformations far exceeds that of experimental measurements. We addressed this data gap and dramatically simplified and accelerated RNA ensemble determination by using structure prediction tools that leverage the growing database of RNA str ...[more]

PMID: 33139729

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Project description:Drought is a natural hazard, which is a result of a prolonged shortage of precipitation, high temperature and change in the weather pattern. Drought harms society, the economy and the natural environment, but it is difficult to identify and characterize. Many areas of Pakistan have suffered severe droughts during the last three decades due to changes in the weather pattern. A drought analysis with the incorporation of climate information has not yet been undertaken in this study region. Here, we propose an ensemble approach for monthly drought prediction and to define and examine wet/dry events. Initially, the drought events were identified by the short term Standardized Precipitation Index (SPI-3). Drought is predicted based on three ensemble models i.e., Equal Ensemble Drought Prediction (EEDP), Weighted Ensemble Drought Prediction (WEDP) and the Conditional Ensemble Drought Prediction (CEDP) model. Besides, two weighting procedures are used for distributing weights in the WEDP model, such as Traditional Weighting (TW) and the Weighted Bootstrap Resampling (WBR) procedure. Four copula families (i.e., Frank, Clayton, Gumbel and Joe) are used to explain the dependency relation between climate indices and precipitation in the CEDP model. Among all four copula families, the Joe copula has been found suitable for most of the times. The CEDP model provides better results in terms of accuracy and uncertainty as compared to other ensemble models for all meteorological stations. The performance of the CEDP model indicates that the climate indices are correlated with a weather pattern of four meteorological stations. Moreover, the percentage occurrence of extreme drought events that have appeared in the Multan, Bahawalpur, Barkhan and Khanpur are 1.44%, 0.57%, 2.59% and 1.71%, respectively, whereas the percentage occurrence of extremely wet events are 2.3%, 1.72%, 0.86% and 2.86%, respectively. The understanding of drought pattern by including climate information can contribute to the knowledge of future agriculture and water resource management.

Dataset Information

Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.

Publications

Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.

Similar Datasets

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