Matches in SemOpenAlex for { <https://semopenalex.org/work/W803094329> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W803094329 abstract " The optimisation of ligand-macromolecule interactions is fundamental to the design of therapeutic agents. The GRID method is a procedure for determining energetically favourable ligand binding sites on molecules of known structure using an empirical energy potential. In this thesis, it has been extended, tested, and then applied to the design of anti-influenza agents. In the GRID method, the energy of a hydrogen-bond is determined by a function which is dependent on the length of the hydrogen-bond, its orientation at the hydrogen-bond donor and acceptor atoms, and the chemical nature of these atoms. This function has been formulated in order to reproduce experimental observations of hydrogen-bond geometries. The reorientation of hydrogen atoms and lone-pair orbitals on the formation of hydrogen-bonds is calculated analytically. The experimentally observed water structures of crystals of four biological molecules have been used as model systems for testing the GRID method. It has been shown that the location of well-ordered waters can be predicted accurately. The ability of the GRID method to assist in the assignment of water sites during crystallographic refinement has been demonstrated. It has also been shown that waters in the active site of an enzyme may be both stabilized and displaced by a bound substrate. Ligands have been designed to block the highly conserved host cell receptor site of the influenza virus haemagglutinin in order to prevent the attachment of the virus to the host cells. The protein was mapped energetically by program GRID and specific ligand binding sites were identified. Ligands, which exploited these binding sites, were then designed using computer graphics and energy minimization techniques. Some of the designed ligands were peptides and these were synthesised and assayed. Preliminary results indicate that they may possess anti-influenza activity." @default.
- W803094329 created "2016-06-24" @default.
- W803094329 creator A5073786827 @default.
- W803094329 date "1988-01-01" @default.
- W803094329 modified "2023-09-26" @default.
- W803094329 title "Ligand-macromolecule interactions" @default.
- W803094329 hasPublicationYear "1988" @default.
- W803094329 type Work @default.
- W803094329 sameAs 803094329 @default.
- W803094329 citedByCount "1" @default.
- W803094329 crossrefType "dissertation" @default.
- W803094329 hasAuthorship W803094329A5073786827 @default.
- W803094329 hasConcept C107824862 @default.
- W803094329 hasConcept C112887158 @default.
- W803094329 hasConcept C116569031 @default.
- W803094329 hasConcept C121332964 @default.
- W803094329 hasConcept C147597530 @default.
- W803094329 hasConcept C159467904 @default.
- W803094329 hasConcept C170493617 @default.
- W803094329 hasConcept C178790620 @default.
- W803094329 hasConcept C184779094 @default.
- W803094329 hasConcept C185592680 @default.
- W803094329 hasConcept C192562407 @default.
- W803094329 hasConcept C204389451 @default.
- W803094329 hasConcept C22499117 @default.
- W803094329 hasConcept C26873012 @default.
- W803094329 hasConcept C2779892579 @default.
- W803094329 hasConcept C32909587 @default.
- W803094329 hasConcept C46000676 @default.
- W803094329 hasConcept C512968161 @default.
- W803094329 hasConcept C55493867 @default.
- W803094329 hasConcept C8010536 @default.
- W803094329 hasConcept C93282013 @default.
- W803094329 hasConceptScore W803094329C107824862 @default.
- W803094329 hasConceptScore W803094329C112887158 @default.
- W803094329 hasConceptScore W803094329C116569031 @default.
- W803094329 hasConceptScore W803094329C121332964 @default.
- W803094329 hasConceptScore W803094329C147597530 @default.
- W803094329 hasConceptScore W803094329C159467904 @default.
- W803094329 hasConceptScore W803094329C170493617 @default.
- W803094329 hasConceptScore W803094329C178790620 @default.
- W803094329 hasConceptScore W803094329C184779094 @default.
- W803094329 hasConceptScore W803094329C185592680 @default.
- W803094329 hasConceptScore W803094329C192562407 @default.
- W803094329 hasConceptScore W803094329C204389451 @default.
- W803094329 hasConceptScore W803094329C22499117 @default.
- W803094329 hasConceptScore W803094329C26873012 @default.
- W803094329 hasConceptScore W803094329C2779892579 @default.
- W803094329 hasConceptScore W803094329C32909587 @default.
- W803094329 hasConceptScore W803094329C46000676 @default.
- W803094329 hasConceptScore W803094329C512968161 @default.
- W803094329 hasConceptScore W803094329C55493867 @default.
- W803094329 hasConceptScore W803094329C8010536 @default.
- W803094329 hasConceptScore W803094329C93282013 @default.
- W803094329 hasLocation W8030943291 @default.
- W803094329 hasOpenAccess W803094329 @default.
- W803094329 hasPrimaryLocation W8030943291 @default.
- W803094329 hasRelatedWork W1485470823 @default.
- W803094329 hasRelatedWork W1964694502 @default.
- W803094329 hasRelatedWork W1968278549 @default.
- W803094329 hasRelatedWork W1992601431 @default.
- W803094329 hasRelatedWork W2001068868 @default.
- W803094329 hasRelatedWork W2006831136 @default.
- W803094329 hasRelatedWork W2015647379 @default.
- W803094329 hasRelatedWork W2020718943 @default.
- W803094329 hasRelatedWork W2051155083 @default.
- W803094329 hasRelatedWork W2052317605 @default.
- W803094329 hasRelatedWork W2070329387 @default.
- W803094329 hasRelatedWork W2076018528 @default.
- W803094329 hasRelatedWork W2093762571 @default.
- W803094329 hasRelatedWork W239202765 @default.
- W803094329 hasRelatedWork W2952297483 @default.
- W803094329 hasRelatedWork W2954462537 @default.
- W803094329 hasRelatedWork W1837781101 @default.
- W803094329 hasRelatedWork W2156322881 @default.
- W803094329 hasRelatedWork W2397603173 @default.
- W803094329 hasRelatedWork W2856090791 @default.
- W803094329 isParatext "false" @default.
- W803094329 isRetracted "false" @default.
- W803094329 magId "803094329" @default.
- W803094329 workType "dissertation" @default.