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

. 2018 Nov 6;8:16380. doi: 10.1038/s41598-018-34622-1

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

© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

PMC Copyright notice

FP2-E64 binding enthalpy change obtained from MM-PBSA. (a) The binding enthalpy change computed from the 1500 ns trajectory is shown in blue. Its moving average (with a sliding window of 4.0 ns) is shown in black. The MM-PBSA method is used so as to decompose the contributions of each of the residues to the overall E64-FP2 binding enthalpy. Since the entropic (TΔS = −21.42 ± 1.62) component of the ΔG from MM-PBSA could not be decomposed into residue-level (i.e. residue by residue) contributions, we show only the enthalpic (ΔH) component of the ΔG in this figure which is used for comparing the relative contributions of the residues to the ΔH. The higher magnitude of the binding enthalpy or binding energy (if the effect of entropy, TΔS, is included) obtained from the MM-PBSA (compared to the results obtained from the ABMD calculations) is a known issue^32,35,36 but does not affect the assessment of the relative contributions of each of the residues which is the sole purpose for which this method is used in this study. (b) A list of the residues contributing the most towards the favourable binding of E64 to FP2 are shown in (b).