Predicted relative binding affinities of p-xylene to T4L/L99A compared with benzene using various methods

Range Table - link kcal∕mol
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