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Trypsin-Ligand Binding Free Energy Calculation with AMOEBA
The binding free energies of several benzamidine-like inhibitors to trypsin were examined using a polarizable potential. All the computed binding free energies are in good agreement with the experimental data. From free energy decomposition, electrostatic interaction was found to be the driving forc...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2009
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2819397/ https://ncbi.nlm.nih.gov/pubmed/19965178 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1109/IEMBS.2009.5335108 |
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