Semi-empirical quantum evaluation of peptide - MHC class II binding

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• 作者：Ronald Gonzá ; lez^a ; ^b ; ¹ ; Carlos F. Suá ; rez^a ; ^b ; ^c ; ¹ ; Hugo J. Bohó ; rquez^a ; ^b ; ^c ; Manuel A. Patarroyo^a ; ^b ; Manuel E. Patarroyo^a ; ^d ; ^{mepatarr@gmail.com}
• 关键词：FMO-DFTB ; PM7 ; HLA-DR ; Receptor-ligand interactions
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：16 January 2017
• 年：2017
• 卷：668
• 期：Complete
• 页码：29-34
• 全文大小：1016 K
• 卷排序：668

文摘

PM7 and FMO-DFTB methods are used for fast computing the binding energies of pMHC. Water molecules are required for finding high correlation with experimental values. The methods used have the ability to distinguish between high and low peptide binders. This is a new scheme for studying the mechanisms involved in the pMHC binding.