Predicted relative binding affinities of p-xylene to T4L/L99A compared with benzene using various methods
Range | Table - link kcal∕mol |
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Organism | Generic |
Reference | Wang L, Berne BJ, Friesner RA. On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities. Proc Natl Acad Sci U S A. 2012 Feb 7 109(6):1937-42 p.1938 table 1PubMed ID22308365 |
Comments | The estimated relative binding affinities of p-xylene with respect to benzene binding to T4L/L99A calculated using normal FEP, lambda hopping FEP (replica exchange between neighboring lambda windows), (11, 25) and FEP/REST starting from different conformations of the protein (trans vs. gauche of Val111) are given in Table 1. |
Entered by | Uri M |
ID | 107564 |