The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study

The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study

The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by the relative energy gradient (REG) method, which...

Full description

Bibliographic Details
Main Authors: César A. Zapata-Acevedo, Paul L. A. Popelier
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:Pharmaceuticals
Subjects:
interacting quantum atoms
quantum chemical topology
quantum theory of atoms in molecules
fragment-based drug design
NS5B
hepatitis C virus
Online Access:https://www.mdpi.com/1424-8247/15/10/1237

Internet

https://www.mdpi.com/1424-8247/15/10/1237

Similar Items