Statistical analysis for HADDOCK generated KGF-KITLG docked complexes.
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https://figshare.com/articles/dataset/_Statistical_analysis_for_HADDOCK_generated_KGF_KITLG_docked_complexes_/1451827
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a. The HADDOCK score = Evdw+ Eelec+ EAIR
In the equation, Evdwand Eelec represent van der Waals and electrostatic energies, respectively. Whereas, EAIR indicates distance restraint contribution of AIRs.
After the water refinement, the HADDOCK score was calculated as the following weighted sum:
HADDOCK score = 1.0Evdw+ 0.2Eelec+ 1.0Edist+ 0.1Esolv. Where, Esolv; solvation and Edist; distance restraints energies include both unambiguous interaction restraints and AIRs.
b. Non-bonded interactions were calculated with the Optimized Potentials for Liquid Simulations (OPLS) force field using 8.5Å cut-off.
Statistical analysis for HADDOCK generated KGF-KITLG docked complexes.
创建时间：
2015-06-17
