Structure prediction of protein mutants by a novel clash-detection guided iterative search method

摘要

Structure prediction of protein mutants is widely used in protein function analysis,such as hotspot residue prediction,drug resistance mutation screening,protein stability prediction,etc.Here we report a structure based protein mutation modeling software MutCIS.MutCIS is based on a novel clash-detection guided iterative search algorithm,coupled with the continuous optimization of rotamers using a conjugate gradients method.Careful implementation of MutCIS not only achieves a satisfactory speed,but also effectively eliminates side-chain clashes and siguificanfly improves the modeling accuracy.Further benchmark testing shows that compared to the existing popular modeling programs,MutCIS removes atomic clashes more effectively and achieves comparable or even better prediction accuracy.