Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2022 Aug 25:1–20. Online ahead of print. doi: 10.1007/s11030-022-10515-4

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s), under exclusive licence to Springer Nature Switzerland AG 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.

PMC Copyright notice

Fig. 2 — Analysis of molecular docking and MD simulation trajectory plots: Bonds between HLA molecule and epitopes (1st row panel). Plot of root mean square deviation (RMSD, 2nd row panel), root mean square fluctuation (RMSF, 3rd row panel), solvent accessible surface area (SASA) with respect to time (ps, 4th row panel), radius of gyration (R_g, 5th row panel), and hydrogen bonds (6th row panel) during MD simulation of MHC-I/MHC-II in complex with respective selective epitope FLFTQYLSK (E1) and AALNPGVNLPGTAVV (E2). Red color indicates HLA–epitope complex, blue color for only HLA and green color for the epitope