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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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Bibliografische gegevens
Hoofdauteurs: Oostenbrink, Chris, van Gunsteren, Wilfred F.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: National Academy of Sciences 2005
Onderwerpen:
Online toegang: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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