The influence of the hydrogen-bond network on the structure and dynamics of the RAPRKKG heptapeptide and its mutants

被引：1
作者：
Drici, Nedjoua [1 ,2 ]
机构：
[1] Univ Mostaganem, Fac Exact Sci & Informat, Abdelhamid Ibn Badis, Mostaganem 27000, Algeria
[2] Univ Oran1 Ahmed benbella, Lab Chim Phys Macromol LCPM, Oran 31000, Algeria
来源：
JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2023年 / 125卷
关键词：
Heptapeptide; Structure; Mutation; Molecular dynamics; Hydrogen bonds; IMMUNODEFICIENCY-VIRUS TYPE-1; HIV-1 NUCLEOCAPSID PROTEIN; CONFORMATIONAL BEHAVIOR; MOLECULAR SIMULATION; ORDERED AGGREGATION; RIBONUCLEIC-ACIDS; ENERGY LANDSCAPE; AQUEOUS-SOLUTION; HYDRATION; WATER;
D O I：
10.1016/j.jmgm.2023.108598
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
The structural behaviour of the RAPRKKG heptapeptide after individual or multiple mutations was inspected through molecular dynamics simulation. The nature of the mutations provided information on the flexibility of the heptapeptide and on how water molecules establish hydrogen bonds with it. The structural behaviour of the wild-type and the mutated structures were measured through the analysis of protein-protein and protein-sol-vent hydrogen bonds. The conformational behaviours of the different structures were analysed through free energy landscape analysis. The flexibility characteristics of the mutants seem to depend on the reorganization of water molecules and their static or dynamic behaviour around amino acid side chains.
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页数：7
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