MDockPeP: An ab-initio protein-peptide docking server
作者： Xianjin Xu , Chengfei Yan , Xiaoqin Zou
DOI: 10.1002/JCC.25555
关键词: Molecular model 、 Peptide 、 Computational biology 、 Docking (molecular) 、 Ab initio 、 Peptide sequence 、 Web server 、 Statistical potential 、 Computer science 、 Peptide binding
摘要: Protein-peptide interactions play a crucial role in variety of cellular processes. The protein-peptide complex structure is key to understand the mechanisms underlying and critical for peptide therapeutic development. We present user-friendly docking server, MDockPeP. Starting from sequence protein receptor structure, MDockPeP Server globally docks all-atom, flexible receptor. produced modes are then evaluated with statistical potential-based scoring function, ITScorePeP. This method was systematically validated using peptiDB benchmarking database. At least one near-native binding mode ranked among top 10 (or 500) 59% (85%) bound cases, 40.6% (71.9%) challenging unbound cases. server can be used both prediction initial-stage sampling other or simulation methods. freely available at http://zougrouptoolkit.missouri.edu/mdockpep. © 2018 Wiley Periodicals, Inc.
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