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Calculation of protein–ligand binding free energy by using a polarizable potential
The binding of charged ligands benzamidine and diazamidine to trypsin was investigated by using a polarizable potential energy function and explicit-water molecular dynamics simulations. The binding free energies were computed from the difference between the free energies of decoupling the ligand fr...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2359813/ https://ncbi.nlm.nih.gov/pubmed/18427113 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0711686105 |
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