Molecular simulations of conformation change and aggregation of HIV-1 Vpr13-33 on graphene oxide.
Recent experiments have reported that the fragment of viral protein R (Vpr), Vpr13-33, can assemble and change its conformation after adsorbed on graphene oxide (GO) and then reduce its cytotoxicity. This discovery is of great importance, since the mutation of Vpr13-33 can decrease the viral replication, viral load and delay the disease progression. However, the interactions between Vpr13-33 and GO at atomic level are still unclear. In this study, we performed molecular dynamics simulation to investigate the dynamic process of the adsorption of Vpr13-33 onto GO and the conformation change after aggregating on GO surface. We found that Vpr13-33 was adsorbed on GO surface very quickly and lost its secondary structure. The conformation of peptides-GO complex was highly stable because of π-π stacking and electrostatic interactions. When two peptides aggregated on GO, they did not dimerize, since the interactions between the two peptides were much weaker than those between each peptide and GO.
School of Information and Industry, Zhejiang A &F University, Lin'an 311300, China.
Songwei
S
Zeng
Key Laboratory of Chemical Utilization of Forestry Biomass of Zhejiang Province, School of Sciences, Zhejiang A &F University, Lin'an 311300, China.
Guoquan
G
Zhou
Key Laboratory of Chemical Utilization of Forestry Biomass of Zhejiang Province, School of Sciences, Zhejiang A &F University, Lin'an 311300, China.
Jianzhong
J
Guo
Zhe Jiang province environmental radiation monitoring center, Hangzhou 310012, China.
Feng
F
Zhou
School of Information and Industry, Zhejiang A &F University, Lin'an 311300, China.|Key Laboratory of Chemical Utilization of Forestry Biomass of Zhejiang Province, School of Sciences, Zhejiang A &F University, Lin'an 311300, China.
Junlang
J
Chen
D000595:Amino Acid Sequence; D006108:Graphite / Q000737:chemistry*; D006801:Humans; D056004:Molecular Dynamics Simulation; D010087:Oxides / Q000737:chemistry*; D010446:Peptide Fragments / Q000737:chemistry*; D066329:Protein Aggregates; D011487:Protein Conformation; D055503:Protein Multimerization; D054325:vpr Gene Products, Human Immunodeficiency Virus / Q000737:chemistry*
D010087:Oxides; D010446:Peptide Fragments; D066329:Protein Aggregates; D054325:vpr Gene Products, Human Immunodeficiency Virus; C514912:vpr protein, Human immunodeficiency virus 1; D006108:Graphite