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Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field
Molecular dynamics (MD) simulation in the explicit water is performed to study the interaction mechanism of trypsin-ligand binding under the AMBER force field and polarized protein-specific charge (PPC) force field combined the new developed highly efficient interaction entropy (IE) method for calcu...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5735144/ https://ncbi.nlm.nih.gov/pubmed/29255159 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-17868-z |
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