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

被引：12

作者：

Gonzalez, Ronald ^{[1
,2
]}

Suarez, Carlos F. ^{[1
,2
,3
]}

Bohorquez, Hugo J. ^{[1
,2
,3
]}

Patarroyo, Manuel A. ^{[1
,2
]}

Patarroyo, Manuel E. ^{[1
,4
]}

机构：

[1] Fdn Inst Inmunol Colombia FIDIC, Bogota, DC, Colombia

[2] Univ Rosario, Bogota, DC, Colombia

[3] Univ Ciencias Aplicadas & Ambientales UDCA, Bogota, DC, Colombia

[4] Univ Nacl Colombia, Bogota, DC, Colombia

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 668卷

关键词：

FMO-DFTB; PM7; HLA-DR; Receptor-ligand interactions; VISUALIZATION;

D O I：

10.1016/j.cplett.2016.12.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：29 / 34

页数：6

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