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

. 2023 Mar 1;16(3):376. doi: 10.3390/ph16030376

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

© 2023 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

Characterization of 5m unbinding during metadynamics simulation. (A) The starting state of 5m. (B) The two-dimensional free-energy surface (FES) of 5m in COM2, and its dissection according to the minima obtained during the unbinding process. Each color and each line of FES correspond to 1 kcal/mol. (C) Conformation representing the state of 5m in COM2, enlarged from mini-1. The FES of 2h is ~10 kcal/mol. The free energy is contoured in steps of 2 kcal/mol up to 10 kcal/mol. In panel (C), the inhibitor 2h is represented in yellow, and residues acids are shown in green. The red dotted line represents the HB between residues and 5m.Gb.