FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000743100> ?p ?o ?g. }

• W2000743100 endingPage "107" @default.
• W2000743100 startingPage "93" @default.
• W2000743100 abstract "The conformational entropy is the largest unfavorable effect that must be overcome during protein folding and binding. Accurate predictions of protein stability and binding affinity require a precise way of evaluating conformational entropy changes. Previously we implemented a computational approach aimed at estimating conformational entropy changes in peptides (D'Aquino et al., Proteins 1996;25:143-156; Lee et al., Proteins 1994;20:68-84). Here we extend this approach to estimate conformational entropy changes in molecules of pharmaceutical interest. Calculations were carried out for a set of 36 small organic molecules containing one dihedral angle and different functional groups around the central bond. Entropy changes were calculated for these molecules as the difference between the entropy of the free molecule and the entropy of the molecule when it is constrained to occupy a particular range of dihedrals, as in the bound state. Entropy changes for binding of larger molecules can be estimated assuming additivity on a per bond basis. Thus, the results presented here provide an initial toolbox of conformational entropy values in the form of a lookup table that can be used in the estimation of entropy changes associated with binding processes of more complex molecules. To facilitate their use, the values were parameterized in terms of the number and type of atoms neighboring each specific dihedral. Both methods, lookup table and parameterized equation, provide a very fast way of evaluating conformational entropy changes, making them suitable for fast screening algorithms." @default.
• W2000743100 created "2016-06-24" @default.
• W2000743100 creator A5007948012 @default.
• W2000743100 creator A5022659010 @default.
• W2000743100 creator A5074056190 @default.
• W2000743100 date "2000-01-01" @default.
• W2000743100 modified "2023-10-10" @default.
• W2000743100 title "Binding of small organic molecules to macromolecular targets: Evaluation of conformational entropy changes" @default.
• W2000743100 cites W113688923 @default.
• W2000743100 cites W1499749765 @default.
• W2000743100 cites W1830345776 @default.
• W2000743100 cites W1973657947 @default.
• W2000743100 cites W1999271199 @default.
• W2000743100 cites W2008550911 @default.
• W2000743100 cites W2008852962 @default.
• W2000743100 cites W2026552146 @default.
• W2000743100 cites W2027638447 @default.
• W2000743100 cites W2032429462 @default.
• W2000743100 cites W2033350048 @default.
• W2000743100 cites W2034907114 @default.
• W2000743100 cites W2041189078 @default.
• W2000743100 cites W2049902088 @default.
• W2000743100 cites W2051920745 @default.
• W2000743100 cites W2055118532 @default.
• W2000743100 cites W2059666235 @default.
• W2000743100 cites W2062911791 @default.
• W2000743100 cites W2063649399 @default.
• W2000743100 cites W2065210872 @default.
• W2000743100 cites W2067041906 @default.
• W2000743100 cites W2077058244 @default.
• W2000743100 cites W2079194014 @default.
• W2000743100 cites W2084965106 @default.
• W2000743100 cites W2094825303 @default.
• W2000743100 cites W2109843715 @default.
• W2000743100 cites W2123105772 @default.
• W2000743100 cites W2144350761 @default.
• W2000743100 cites W2154056133 @default.
• W2000743100 cites W2162166182 @default.
• W2000743100 cites W2170971420 @default.
• W2000743100 cites W2312604136 @default.
• W2000743100 cites W4246588390 @default.
• W2000743100 cites W4299640170 @default.
• W2000743100 doi "https://doi.org/10.1002/1097-0134(2000)41:4+<93::aid-prot90>3.0.co;2-0" @default.
• W2000743100 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11013404" @default.
• W2000743100 hasPublicationYear "2000" @default.
• W2000743100 type Work @default.
• W2000743100 sameAs 2000743100 @default.
• W2000743100 citedByCount "21" @default.
• W2000743100 countsByYear W20007431002015 @default.
• W2000743100 countsByYear W20007431002016 @default.
• W2000743100 countsByYear W20007431002020 @default.
• W2000743100 countsByYear W20007431002022 @default.
• W2000743100 countsByYear W20007431002023 @default.
• W2000743100 crossrefType "journal-article" @default.
• W2000743100 hasAuthorship W2000743100A5007948012 @default.
• W2000743100 hasAuthorship W2000743100A5022659010 @default.
• W2000743100 hasAuthorship W2000743100A5074056190 @default.
• W2000743100 hasConcept C106301342 @default.
• W2000743100 hasConcept C121332964 @default.
• W2000743100 hasConcept C147597530 @default.
• W2000743100 hasConcept C178790620 @default.
• W2000743100 hasConcept C185592680 @default.
• W2000743100 hasConcept C204389451 @default.
• W2000743100 hasConcept C2909945666 @default.
• W2000743100 hasConcept C2984497647 @default.
• W2000743100 hasConcept C32909587 @default.
• W2000743100 hasConcept C55493867 @default.
• W2000743100 hasConcept C69308434 @default.
• W2000743100 hasConcept C97355855 @default.
• W2000743100 hasConceptScore W2000743100C106301342 @default.
• W2000743100 hasConceptScore W2000743100C121332964 @default.
• W2000743100 hasConceptScore W2000743100C147597530 @default.
• W2000743100 hasConceptScore W2000743100C178790620 @default.
• W2000743100 hasConceptScore W2000743100C185592680 @default.
• W2000743100 hasConceptScore W2000743100C204389451 @default.
• W2000743100 hasConceptScore W2000743100C2909945666 @default.
• W2000743100 hasConceptScore W2000743100C2984497647 @default.
• W2000743100 hasConceptScore W2000743100C32909587 @default.
• W2000743100 hasConceptScore W2000743100C55493867 @default.
• W2000743100 hasConceptScore W2000743100C69308434 @default.
• W2000743100 hasConceptScore W2000743100C97355855 @default.
• W2000743100 hasIssue "S4" @default.
• W2000743100 hasLocation W20007431001 @default.
• W2000743100 hasOpenAccess W2000743100 @default.
• W2000743100 hasPrimaryLocation W20007431001 @default.
• W2000743100 hasRelatedWork W1970587968 @default.
• W2000743100 hasRelatedWork W2000743100 @default.
• W2000743100 hasRelatedWork W2055111184 @default.
• W2000743100 hasRelatedWork W2319091229 @default.
• W2000743100 hasRelatedWork W2722625106 @default.
• W2000743100 hasRelatedWork W311194898 @default.
• W2000743100 hasRelatedWork W3130590883 @default.
• W2000743100 hasRelatedWork W3201563894 @default.
• W2000743100 hasRelatedWork W4317941497 @default.
• W2000743100 hasRelatedWork W592281890 @default.
• W2000743100 hasVolume "41" @default.
• W2000743100 isParatext "false" @default.
• W2000743100 isRetracted "false" @default.

• next