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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...
Gardado en:
| Publicado en: | Int J Mol Sci |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
MDPI
2021
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8002627/ https://ncbi.nlm.nih.gov/pubmed/33802920 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms22063078 |
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