FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2109092693> ?p ?o ?g. }

• W2109092693 endingPage "1849" @default.
• W2109092693 startingPage "1840" @default.
• W2109092693 abstract "Structural water molecule 301 found at the interface of HIV protease-inhibitor complexes function as a hydrogen bond (H-bond) donor to carbonyl groups of the inhibitor as well as H-bond acceptor to amide/amine groups of the flap region of the protease. In this study, six systems of HIV protease-inhibitor complexes were analyzed, which have the presence of this conserved structural water molecule using a two-layer QM/MM ONIOM method. The combination of QM/MM and QM method enabled the calculation of strain energies of the bound ligands as well as the determination of their binding energies in the ligand-water and ligand-water-protease complexes. Although the ligand experiences considerable strain in the protein bound structure, the H-bond interactions through the structural water overcomes this strain effect to give a net stability in the range of 16-24 kcal/mol. For instance, in 1HIV system, the strain energy of the ligand was 12.2 kcal/mol, whereas the binding energy associated with the structural water molecule was 20.8 kcal/mol. In most of the cases, the calculated binding energy of structural water molecule showed the same trend as that of the experimental binding free energy values. Further, the classical MD simulations carried out on 1HVL system with and without structural water 301 showed that this conserved water molecule enhances the H-bond dynamics occurring at the Asp-bound active site region of the protease-inhibitor system, and therefore it will have a direct influence on the mechanism of drug action." @default.
• W2109092693 created "2016-06-24" @default.
• W2109092693 creator A5014939908 @default.
• W2109092693 creator A5016841114 @default.
• W2109092693 creator A5021992456 @default.
• W2109092693 creator A5080810922 @default.
• W2109092693 creator A5083009638 @default.
• W2109092693 date "2008-06-10" @default.
• W2109092693 modified "2023-10-18" @default.
• W2109092693 title "Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study" @default.
• W2109092693 cites W1968344479 @default.
• W2109092693 cites W1976499671 @default.
• W2109092693 cites W1986515570 @default.
• W2109092693 cites W1992856935 @default.
• W2109092693 cites W1997947637 @default.
• W2109092693 cites W2006328717 @default.
• W2109092693 cites W2008041424 @default.
• W2109092693 cites W2009345105 @default.
• W2109092693 cites W2015647379 @default.
• W2109092693 cites W2019587669 @default.
• W2109092693 cites W2021480093 @default.
• W2109092693 cites W2021829457 @default.
• W2109092693 cites W2022416145 @default.
• W2109092693 cites W2031037667 @default.
• W2109092693 cites W2032013456 @default.
• W2109092693 cites W2032318652 @default.
• W2109092693 cites W2047280630 @default.
• W2109092693 cites W2050629267 @default.
• W2109092693 cites W2052770766 @default.
• W2109092693 cites W2065057333 @default.
• W2109092693 cites W2108701584 @default.
• W2109092693 cites W2122199548 @default.
• W2109092693 cites W2138586714 @default.
• W2109092693 cites W2143567718 @default.
• W2109092693 cites W2147993766 @default.
• W2109092693 cites W2154181301 @default.
• W2109092693 cites W2158534713 @default.
• W2109092693 cites W2169804480 @default.
• W2109092693 cites W4242542438 @default.
• W2109092693 doi "https://doi.org/10.1002/jcc.20961" @default.
• W2109092693 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18351589" @default.
• W2109092693 hasPublicationYear "2008" @default.
• W2109092693 type Work @default.
• W2109092693 sameAs 2109092693 @default.
• W2109092693 citedByCount "29" @default.
• W2109092693 countsByYear W21090926932012 @default.
• W2109092693 countsByYear W21090926932013 @default.
• W2109092693 countsByYear W21090926932014 @default.
• W2109092693 countsByYear W21090926932015 @default.
• W2109092693 countsByYear W21090926932016 @default.
• W2109092693 countsByYear W21090926932017 @default.
• W2109092693 countsByYear W21090926932018 @default.
• W2109092693 countsByYear W21090926932019 @default.
• W2109092693 countsByYear W21090926932020 @default.
• W2109092693 crossrefType "journal-article" @default.
• W2109092693 hasAuthorship W2109092693A5014939908 @default.
• W2109092693 hasAuthorship W2109092693A5016841114 @default.
• W2109092693 hasAuthorship W2109092693A5021992456 @default.
• W2109092693 hasAuthorship W2109092693A5080810922 @default.
• W2109092693 hasAuthorship W2109092693A5083009638 @default.
• W2109092693 hasConcept C112887158 @default.
• W2109092693 hasConcept C116569031 @default.
• W2109092693 hasConcept C147597530 @default.
• W2109092693 hasConcept C170493617 @default.
• W2109092693 hasConcept C178790620 @default.
• W2109092693 hasConcept C181199279 @default.
• W2109092693 hasConcept C185592680 @default.
• W2109092693 hasConcept C2776165824 @default.
• W2109092693 hasConcept C2776714187 @default.
• W2109092693 hasConcept C2777583353 @default.
• W2109092693 hasConcept C2778439535 @default.
• W2109092693 hasConcept C32909587 @default.
• W2109092693 hasConcept C55493867 @default.
• W2109092693 hasConcept C71240020 @default.
• W2109092693 hasConcept C8010536 @default.
• W2109092693 hasConceptScore W2109092693C112887158 @default.
• W2109092693 hasConceptScore W2109092693C116569031 @default.
• W2109092693 hasConceptScore W2109092693C147597530 @default.
• W2109092693 hasConceptScore W2109092693C170493617 @default.
• W2109092693 hasConceptScore W2109092693C178790620 @default.
• W2109092693 hasConceptScore W2109092693C181199279 @default.
• W2109092693 hasConceptScore W2109092693C185592680 @default.
• W2109092693 hasConceptScore W2109092693C2776165824 @default.
• W2109092693 hasConceptScore W2109092693C2776714187 @default.
• W2109092693 hasConceptScore W2109092693C2777583353 @default.
• W2109092693 hasConceptScore W2109092693C2778439535 @default.
• W2109092693 hasConceptScore W2109092693C32909587 @default.
• W2109092693 hasConceptScore W2109092693C55493867 @default.
• W2109092693 hasConceptScore W2109092693C71240020 @default.
• W2109092693 hasConceptScore W2109092693C8010536 @default.
• W2109092693 hasIssue "11" @default.
• W2109092693 hasLocation W21090926931 @default.
• W2109092693 hasLocation W21090926932 @default.
• W2109092693 hasOpenAccess W2109092693 @default.
• W2109092693 hasPrimaryLocation W21090926931 @default.
• W2109092693 hasRelatedWork W1969009510 @default.
• W2109092693 hasRelatedWork W1973441633 @default.
• W2109092693 hasRelatedWork W1979574135 @default.

• next