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Characterizing protein-ligand binding using atomistic simulation and machine learning: Application to drug resistance in HIV-1 protease
Over the past several decades, atomistic simulations of biomolecules, whether carried out using molecular dynamics or Monte Carlo techniques, have provided detailed insights into their function. Comparing the results of such simulations for a few closely related systems has guided our understanding...
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| Veröffentlicht in: | J Chem Theory Comput |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2020
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7771725/ https://ncbi.nlm.nih.gov/pubmed/31877249 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00781 |
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