1. A coarse-grained model with implicit salt for RNAs: Predicting 3D structure, stability and salt effect.
- Author
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Ya-Zhou Shi, Feng-Hua Wang, Yuan-Yan Wu, and Zhi-Jie Tan
- Subjects
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RNA analysis , *MOLECULAR structure of RNA , *THREE-dimensional imaging , *CHEMICAL stability , *COMPUTATIONAL chemistry , *BODY temperature , *MOLECULAR structure , *MONTE Carlo method - Abstract
To bridge the gap between the sequences and 3-dimensional (3D) structures of RNAs, some computational models have been proposed for predicting RNA 3D structures. However, the existed models seldom consider the conditions departing from the room/body temperature and high salt (1M NaCl), and thus generally hardly predict the thermodynamics and salt effect. In this study, we propose a coarse-grained model with implicit salt for RNAs to predict 3D structures, stability, and salt effect. Combined with Monte Carlo simulated annealing algorithm and a coarse-grained force field, the model folds 46 tested RNAs (<45 nt) including pseudoknots into their native-like structures from their sequences, with an overall mean RMSD of 3.5 Â and an overall minimum RMSD of 1.9 Â from the experimental structures. For 30 RNA hairpins, the present model also gives the reliable predictions for the stability and salt effect with the mean deviation ~ 1.0 °C of melting temperatures, as compared with the extensive experimental data. In addition, the model could provide the ensemble of possible 3D structures for a short RNA at a given temperature/salt condition. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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