Ontology highlight
ABSTRACT:
SUBMITTER: Sun LZ
PROVIDER: S-EPMC5749645 | biostudies-literature | 2017 Aug
REPOSITORIES: biostudies-literature
Sun Li-Zhen LZ Kranawetter Clayton C Heng Xiao X Chen Shi-Jie SJ
The journal of physical chemistry. B 20170821 34
We develop a partial charge-based tightly bound ion (PCTBI) model for the ion effects in RNA folding. On the basis of the Monte Carlo tightly bound ion (MCTBI) approach, the model can account for ion fluctuation and correlation effects, and can predict the ion distribution around the RNA. Furthermore, unlike the previous coarse-grained RNA charge models, where negative charges are placed on the phosphates only, the current new model considers the detailed all-atom partial charge distribution on ...[more]