OPUS-Rota2: An Improved Fast and Accurate Side-Chain Modeling Method

摘要

Side-chain modeling plays a critical role in protein structure prediction. However, in many current methods, balancing the speed and accuracy is still challenging. In this paper, on the basis of our previous work OPUS-Rota (Protein Sci. 2008, 17, 1576-1585), we introduce a new side-chain modeling method, OPUS-Rota2, which is tested on both a 65-protein test set (DB65) in the OPUS-Rota paper and a 379-protein test set (DB379) in the SCWRL4 paper. If the main chain is native, OPUS-Rota2 is more accurate than OPUS-Rota, SCWRL4, and OSCAR-star but slightly less accurate than OSCAR-o. Also, if the main chain is non-native, OPUS-Rota2 is more accurate 'than any other method. Moreover, OPUS-Rota2 is significantly faster than any other method, in particular, 2 orders of magnitude faster than OSCAR-o. Thus, the combination of higher accuracy and speed of OPUS-Rota2 in modeling side chains on both the native and non-native main chains makes OPUS-Rota2 a very useful tool in protein structure modeling.