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Free energies of ligand binding for structurally diverse compounds
The one-step perturbation approach is an efficient means to calculate many relative free energies from a common reference compound. Combining lessons learned in previous studies, an application of the method is presented that allows for the calculation of relative binding free energies for structura...
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| Huvudupphovsmän: | , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
National Academy of Sciences
2005
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1100734/ https://ncbi.nlm.nih.gov/pubmed/15767587 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0407404102 |
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