GPU-I-TASSER: a GPU accelerated I-TASSER protein structure prediction tool

Document Type


Publication Date



Department of Computer Science


MOTIVATION: Accurate and efficient predictions of protein structures play an important role in understanding their functions. I-TASSER (Iterative Threading Assembly Refinement) is one of the most successful and widely used protein structure prediction methods in the recent community-wide CASP experiments. Yet, the computational efficiency of I-TASSER is one of the limiting factors that prevent its application for large-scale structure modelling. RESULTS: We present GPU-I-TASSER, a GPU accelerated I-TASSER protein structure prediction tool for fast and accurate protein structure prediction. Our implementation is based on OpenACC parallelization of the replica-exchange Monte Carlo simulations to enhance the speed of I-TASSER by extending its capabilities to the GPU architecture. On a benchmark dataset of 71 protein structures, GPU-I-TASSER achieves on average a 10x speedup with comparable structure prediction accuracy compared to the CPU version of the I-TASSER. AVAILABILITY: The complete source code for GPU-I-TASSER can be downloaded and used without restriction from https://zhanggroup.org/GPU-I-TASSER/. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Publisher's Statement

© The Author(s) 2022. Published by Oxford University Press. All rights reserved. Publisher’s version of record: https://doi.org/10.1093/bioinformatics/btab871

Publication Title

Bioinformatics (Oxford, England)