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

. 2020 Feb 28;8:142. doi: 10.3389/fchem.2020.00142

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

Copyright © 2020 Yuan, Pei and Lai.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

PMC Copyright notice

Sketch map of the growing operation. (A) The seed structure in the binding site and chosen fragment (dashed box) in the building block library (solid box). All potential growing sites are colored in blue. (B) The randomly chosen growing site of seed structure and chosen fragment are colored in red. (C) The chosen fragment is moved and then attached to the seed structure. The favorable conformations are determined by uniformly 3 degree-step sampling of the torsion angle along the newly formed bond, which is colored in red.