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Force field optimization guided by small molecule crystal lattice data enables consistent sub-Angstrom protein-ligand docking
Accurate and rapid calculation of protein-small molecule interaction free energies is critical for computational drug discovery. Because of the large chemical space spanned by drug-like molecules, classical force fields contain thousands of parameters describing atom-pair distance and torsional pref...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8218654/ https://ncbi.nlm.nih.gov/pubmed/33577321 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01184 |
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