Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

Small molecule receptor-binding is dominated by weak, non-covalent interactions such as van-der-Waals hydrogen bonding or electrostatics. Calculating these non-covalent ligand-receptor interactions is a challenge to computational means in terms of accuracy and efficacy since the ligand may bind in a...

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Detalles Bibliográficos
Autores principales: Boz, Esra, Stein, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8002627/
https://www.ncbi.nlm.nih.gov/pubmed/33802920
http://dx.doi.org/10.3390/ijms22063078

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8002627/
https://www.ncbi.nlm.nih.gov/pubmed/33802920
http://dx.doi.org/10.3390/ijms22063078

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