Literature summary for 3.4.23.16 extracted from

Fong, P.; McNamara, J.P.; Hillier, I.H.; Bryce, R.A.
Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease (2009), J. Chem. Inf. Model., 49, 913-924.

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Inhibitors

Inhibitors	Comment	Organism	Structure
additional information	identification of the native pose of HIV-1 protease inhibitors by quantum mechanical/molecular mechanical models and comparison with the AMBER force field and ChemScore and GoldScore scoring functions. For the discrimination of native from non-native poses, solvent-corrected HF/6-31G:AMBER and AMBER functions exhibit the best overall performance. The electrostatic component of the MM and QM/MM functions appears important for discriminating the native pose of the ligand. There is no advantage to binding mode prediction by incorporating active site polarization at the PM3-D level. Choice of the protonation state of the aspartyl dyad in the HIV-1 protease active site influences the ability of scoring methods to determine the native binding pose	Human immunodeficiency virus 1

Organism

Organism	UniProt	Comment	Textmining
Human immunodeficiency virus 1	-	-	-

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Release 2023.1 (January 2023)