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On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
Alchemical free energy calculations are becoming a useful tool for calculating absolute binding free energies of small molecule ligands to proteins. Here, we find that the presence of multiple metastable ligand orientations can cause convergence problems when distance restraints alone are used. We d...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2006
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3583553/ https://ncbi.nlm.nih.gov/pubmed/16965052 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2221683 |
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