Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Site-based predictive methods

Various predictive methods based on molecular graphs of Jt-systems as described in Section 3 have been critically compared by Klein (Klein et al., 1989) and can be extended to more quantitative treatments. In principle, the effective exchange integrals /ab in the Heisenberg Hamiltonian (4) for the interaction of localized electron spins at sites a and b are calculated as the difference in energies of the high-spin and low-spin states. It was Hoffmann who first tried to calculate the dependence of the M—L—M bond... [Pg.209]

Ensemble Catalyticphore based docking and activation energy estimation model N = 45 substrates for CYP3A4. N = 25 substrates for CYP3A4. 77.8-81.9% of metabolic sites correctly predicted using a combination of structure based method and activation energy estimation. 203... [Pg.326]

Dai T, Liu Q, Gao J, Cao Z, Zhu R (2011) A new protein-ligand binding sites prediction method based on the integration of protein sequence conservation information. BMC Bioinformatics, 12(Suppl 14) 9... [Pg.313]

Zhang N, Li B-Q, Gao S, Ruan J-S, Cai Y-D (2012) Computational prediction and analysis of protein [gamma]-carboxylation sites based on a random forest method. Mol Bio Syst 8 2946-2955... [Pg.315]

Recently, a novel decomposition-based approach has been proposed for predicting binding site structures in the MHC 11 HLA-DRl protein [183]. In this approach, existing MHC n crystal structures are used to predict the binding site conformations of other MHC n molecules. The approach uses the detailed potential energy force field ECEPP/3 and an area-based solvation method. A... [Pg.407]


See other pages where Site-based predictive methods is mentioned: [Pg.365]    [Pg.278]    [Pg.109]    [Pg.157]    [Pg.216]    [Pg.377]    [Pg.111]    [Pg.275]    [Pg.52]    [Pg.275]    [Pg.281]    [Pg.126]    [Pg.227]    [Pg.4790]    [Pg.83]    [Pg.484]    [Pg.9]    [Pg.435]    [Pg.317]    [Pg.123]    [Pg.235]    [Pg.243]    [Pg.252]    [Pg.53]    [Pg.3]    [Pg.446]    [Pg.73]    [Pg.225]    [Pg.271]    [Pg.300]    [Pg.247]    [Pg.15]    [Pg.217]    [Pg.234]    [Pg.16]    [Pg.231]    [Pg.249]    [Pg.209]    [Pg.419]    [Pg.477]    [Pg.203]    [Pg.205]    [Pg.176]    [Pg.277]   
See also in sourсe #XX -- [ Pg.235 ]




SEARCH



Site prediction

© 2024 chempedia.info