Cover Feature: Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease (Chem. Eur. J. 42/2022). Issue 42 (6th July 2022)

• Record Type: Journal Article
• Authors: Coimbra, João T. S.; Neves, Rui P. P.; Cunha, Ana V.; Ramos, Maria J.; Fernandes, Pedro A.
• Is Part Of: Chemistry. Volume 28:Issue 42(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-07-06
• Subjects: aspartic proteases -- enzyme catalysis -- mechanistic divergence -- molecular dynamics -- quantum mechanics/molecular mechanics; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.202202001
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : Using different starting conformations and quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, this study addressed the convergence of activation free energies and the mechanistic divergence of the first step catalysed by HIV‐1 protease. More information can be found in the Research Article by P. A. Fernandes and co‐workers (DOI: 10.1002/chem.202201066 ).