IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures.

ABSTRACT: Modeling structures and functions of large ribonucleic acid (RNAs) especially with complicated topologies is highly challenging due to the inefficiency of large conformational sampling and the presence of complicated tertiary interactions. To address this problem, one highly promising approach is coarse-grained modeling. Here, following an iterative simulated reference state approach to decipher the correlations between different structural parameters, we developed a potent coarse-grained RNA model named as IsRNA1 for RNA studies. Molecular dynamics simulations in the IsRNA1 can predict the native structures of small RNAs from a sequence and fold medium-sized RNAs into near-native tertiary structures with the assistance of secondary structure constraints. A large-scale benchmark test on RN

SUBMITTER: Zhang D 

PROVIDER: S-EPMC8064582 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature