The prediction of the free energy (Delta G) of binding for protein-protein complexes is of general scientific interest as it has a variety of applications in the fields of molecular and chemical biology, materials science, and biotechnology. Despite its centrality in understanding protein association phenomena and protein engineering, the Delta G of binding is a daunting quantity to obtain theoretically. In this work, we devise a novel Artificial Neural Network (ANN) model to predict the Delta G of binding for a given three-dimensional structure of a protein-protein complex with Rosetta-calculated properties. Our model was tested using two data sets, and it presented a root-mean-square error ranging from 1.67 kcal mol(-1) to 2.45 kcal mol(-1), showing a better performance compared to the available state-of-the-art tools. Validation of the model for a variety of protein-protein complexes is showcased.
机构:
Cent China Normal Univ, Inst Biophys, Wuhan 430079, Hubei, Peoples R China
Cent China Normal Univ, Dept Phys, Wuhan 430079, Hubei, Peoples R ChinaClemson Univ, Dept Phys & Astron, 215 Kinard Lab, Clemson, SC 29634 USA
Xu, Wang
Peng, Yunhui
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Cent China Normal Univ, Inst Biophys, Wuhan 430079, Hubei, Peoples R China
Cent China Normal Univ, Dept Phys, Wuhan 430079, Hubei, Peoples R ChinaClemson Univ, Dept Phys & Astron, 215 Kinard Lab, Clemson, SC 29634 USA
机构:
Baoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Peng, Fan
Muhuitijiang, Bahaerguli
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Southern Med Univ, Nanfang Hosp, Dept Urol, Guangzhou 510000, Peoples R China
Southern Med Univ, Sch Clin Med 1, Guangzhou 510000, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Muhuitijiang, Bahaerguli
Zhou, Jiawei
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Southern Med Univ, Nanfang Hosp, Dept Urol, Guangzhou 510000, Peoples R China
Southern Med Univ, Sch Clin Med 1, Guangzhou 510000, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Zhou, Jiawei
Liang, Haoyu
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Southern Med Univ, Affiliated Hosp 3, Dept Urol, Guangzhou 510000, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Liang, Haoyu
Zhang, Yu
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Baoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Zhang, Yu
Zhou, Ranran
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Baoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China
Southern Med Univ, Sch Clin Med 1, Guangzhou 510000, Peoples R ChinaBaoan Cent Hosp Shen Zhen, Dept Urol, Shenzhen 518102, Peoples R China