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Sensitivity in binding free energies due to protein reorganization
Tremendous recent improvements in computer hardware, coupled with advances in sampling techniques and force fields, are now allowing protein-ligand binding free energy calculations to be routinely used to aid pharmaceutical drug discovery projects. However, despite these recent innovations, there ar...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5021633/ https://ncbi.nlm.nih.gov/pubmed/27462935 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00532 |
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