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- W3046110482 endingPage "5935" @default.
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- W3046110482 abstract "Can current simulations quantitatively predict the stability of ribonucleic acids (RNAs)? In this research, we apply a free-energy perturbation simulation of RNAs containing inosine, a modified ribonucleic base, to the derivation of RNA nearest-neighbor parameters. A parameter set derived solely from 30 simulations was used to predict the free-energy difference of the RNA duplex with a mean unbiased error of 0.70 kcal/mol, which is a level of accuracy comparable to that obtained with parameters derived from 25 experiments. We further show that the error can be lowered to 0.60 kcal/mol by combining the simulation-derived free-energy differences with experimentally measured differences. This protocol can be used as a versatile method for deriving nearest-neighbor parameters of RNAs with various modified bases." @default.
- W3046110482 created "2020-08-03" @default.
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- W3046110482 date "2020-07-29" @default.
- W3046110482 modified "2023-10-14" @default.
- W3046110482 title "Free-Energy Calculation of Ribonucleic Inosines and Its Application to Nearest-Neighbor Parameters" @default.
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- W3046110482 doi "https://doi.org/10.1021/acs.jctc.0c00270" @default.
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