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...

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Detalles Bibliográficos
Autores principales: Madushanka, Ayesh, Moura, Renaldo T., Verma, Niraj, Kraka, Elfi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10094336/
https://www.ncbi.nlm.nih.gov/pubmed/37047283
http://dx.doi.org/10.3390/ijms24076311

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10094336/
https://www.ncbi.nlm.nih.gov/pubmed/37047283
http://dx.doi.org/10.3390/ijms24076311

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