Adapts the effective sampling method of GalaxyRefine by performing repetitive repacking of interface side chains followed by short MD relaxations. GalaxyRefineComplex is a method for refining protein-protein complex structures generated by other docking programs. The method was able to improve model quality not only for unbound/bound structures but also for homology model structures. It may be applied to various applications in which low- to medium-accuracy models are available but high-quality models are not.
Department of Chemistry, Seoul National University, Seoul, Korea
GalaxyRefineComplex funding source(s)
This study was funded by grants from the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT, & Future Planning (2016R1A2A1A05005485 and 2012M3C1A6035362), and Korea Institute of Science and Technology Information supercomputing center (KSC-2015-C2-045).