Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site.
Piana S, Sebastiani D, Carloni P, Parrinello M.
Piana S, et al. Among authors: carloni p.
J Am Chem Soc. 2001 Sep 12;123(36):8730-7. doi: 10.1021/ja003145e.
J Am Chem Soc. 2001.
PMID: 11535077
Both putative binding of the substrate to the free enzyme, which has the dyad singly protonated (Piana, S.; Carloni, P. Proteins: Struct., Funct., Genet. 2000, 39, 26-36), and pepstatin A binding to the diprotonated form are consistent with the inverse solvent isoto …
Both putative binding of the substrate to the free enzyme, which has the dyad singly protonated (Piana, S.; Carloni, P. Protei …