Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

Hydrogen bonds (HB)s are the most abundant motifs in biological systems. They play a key role in determining protein–ligand binding affinity and selectivity. We designed two pharmaceutically beneficial HB databases, database A including ca. 12,000 protein–ligand complexes with ca. 22,000 HBs and the...

Full description

Bibliographic Details
Main Authors: Ayesh Madushanka, Renaldo T. Moura, Niraj Verma, Elfi Kraka
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:International Journal of Molecular Sciences
Subjects:
hydrogen bonds
hydrogen bond patterns
protein–ligand interaction
semiempirical quantum chemistry
XTB
local mode analysis
Online Access:https://www.mdpi.com/1422-0067/24/7/6311

Internet

https://www.mdpi.com/1422-0067/24/7/6311

Similar Items