☆ 4.7 Article

RNA Stability Under Different Combinations of Amber Force Fields and Solvation Models

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2010)

期刊

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

卷 28, 期 3, 页码 431-441

出版社

TAYLOR & FRANCIS INC

DOI: 10.1080/07391102.2010.10507372

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Biochemistry & Molecular Biology Biophysics

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NSFC [30870678, 30525037, 30800166]

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Reagent

摘要

The proper matching of force field and solvent is critical to obtain correct result in molecular dynamics simulation of bio-molecules. This problem has been intensively investigated for protein but not for RNA yet. In this paper, we use standard molecular dynamics and replica exchange molecular dynamics to take a series of tests on the RNA stability under different combinations of Amber force field parameters (ff98, ff99 and ff99bsc0) and the general Born implicit solvent models (igb1, igb2 and igb5). It is found that only ff98 and ff99bsc0 with igb1 can keep the native conformations of RNA hairpin and duplex. Our results suggest that ff98 plus igb1 may be reasonable choice for molecular dynamics simulation of RNA dynamics.

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