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Calculation of absolute protein–ligand binding free energy from computer simulations
A general methodology for calculating the equilibrium binding constant of a flexible ligand to a protein receptor is formulated on the basis of potentials of mean force. The overall process is decomposed into several stages that can be computed separately: the free ligand in the bulk is first restra...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2005
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1100764/ https://ncbi.nlm.nih.gov/pubmed/15867154 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0409005102 |
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