All-Atom Knowledge-Based Potential for RNA Structure Discrimination Based on the Distance-Scaled Finite Ideal-Gas...

Noncoding RNAs are increasingly found to play a wide variety of roles in living organisms. Yet, their functional mechanisms are poorly understood because their structures are difficult to determine experimentally. As a result, developing more effective computational techniques to predict RNA structures becomes increasingly an urgent task. One key challenge in RNA structure prediction is the lack of an accurate free energy function to guide RNA folding and discriminate native and near-native structures from decoy conformations. In this study, we developed an all-atom distance-dependent knowledge-based energy function for RNA that is based on a reference state (distance-scaled finite ideal-gas reference state, DFIRE) proven successful for protein structure discrimination. Using four separate benchmarks including RNA puzzles, we found that this DFIRE-based RNA statistical energy function is able to discriminate native and near-native structures against decoys with performance comparable with or better than several existing scoring functions compared. The energy function is expected to be useful for improving the detection of RNA near-native structures.