FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2129600264> ?p ?o ?g. }

• W2129600264 endingPage "338" @default.
• W2129600264 startingPage "329" @default.
• W2129600264 abstract "A major problem in predicting the enantioselectivity of an enzyme toward substrate molecules is that even high selectivity toward one substrate enantiomer over the other corresponds to a very small difference in free energy. However, total free energies in enzyme-substrate systems are very large and fluctuate significantly because of general protein motion. Candida antarctica lipase B (CALB), a serine hydrolase, displays enantioselectivity toward secondary alcohols. Here, we present a modeling study where the aim has been to develop a molecular dynamics-based methodology for the prediction of enantioselectivity in CALB. The substrates modeled (seven in total) were 3-methyl-2-butanol with various aliphatic carboxylic acids and also 2-butanol, as well as 3,3-dimethyl-2-butanol with octanoic acid. The tetrahedral reaction intermediate was used as a model of the transition state. Investigative analyses were performed on ensembles of nonminimized structures and focused on the potential energies of a number of subsets within the modeled systems to determine which specific regions are important for the prediction of enantioselectivity. One category of subset was based on atoms that make up the core structural elements of the transition state. We considered that a more favorable energetic conformation of such a subset should relate to a greater likelihood for catalysis to occur, thus reflecting higher selectivity. The results of this study conveyed that the use of this type of subset was viable for the analysis of structural ensembles and yielded good predictions of enantioselectivity." @default.
• W2129600264 created "2016-06-24" @default.
• W2129600264 creator A5014151271 @default.
• W2129600264 creator A5045672721 @default.
• W2129600264 creator A5075204548 @default.
• W2129600264 date "2001-02-01" @default.
• W2129600264 modified "2023-10-18" @default.
• W2129600264 title "Enantioselectivity in <i>Candida antarctica</i> lipase B: A molecular dynamics study" @default.
• W2129600264 cites W1979046104 @default.
• W2129600264 cites W1979768306 @default.
• W2129600264 cites W1980563461 @default.
• W2129600264 cites W2000232310 @default.
• W2129600264 cites W2026117532 @default.
• W2129600264 cites W2030050932 @default.
• W2129600264 cites W2033495093 @default.
• W2129600264 cites W2043382734 @default.
• W2129600264 cites W2062281244 @default.
• W2129600264 cites W2065784370 @default.
• W2129600264 cites W2073042640 @default.
• W2129600264 cites W2075091012 @default.
• W2129600264 cites W2103659902 @default.
• W2129600264 cites W2111219996 @default.
• W2129600264 cites W2112636022 @default.
• W2129600264 cites W2116499195 @default.
• W2129600264 cites W2130479394 @default.
• W2129600264 cites W2134149462 @default.
• W2129600264 cites W2143696490 @default.
• W2129600264 cites W2155524113 @default.
• W2129600264 cites W2167012856 @default.
• W2129600264 cites W2205582644 @default.
• W2129600264 cites W2621781042 @default.
• W2129600264 doi "https://doi.org/10.1110/ps.33901" @default.
• W2129600264 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2373953" @default.
• W2129600264 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11266619" @default.
• W2129600264 hasPublicationYear "2001" @default.
• W2129600264 type Work @default.
• W2129600264 sameAs 2129600264 @default.
• W2129600264 citedByCount "114" @default.
• W2129600264 countsByYear W21296002642012 @default.
• W2129600264 countsByYear W21296002642013 @default.
• W2129600264 countsByYear W21296002642014 @default.
• W2129600264 countsByYear W21296002642015 @default.
• W2129600264 countsByYear W21296002642016 @default.
• W2129600264 countsByYear W21296002642017 @default.
• W2129600264 countsByYear W21296002642018 @default.
• W2129600264 countsByYear W21296002642019 @default.
• W2129600264 countsByYear W21296002642020 @default.
• W2129600264 countsByYear W21296002642021 @default.
• W2129600264 countsByYear W21296002642022 @default.
• W2129600264 countsByYear W21296002642023 @default.
• W2129600264 crossrefType "journal-article" @default.
• W2129600264 hasAuthorship W2129600264A5014151271 @default.
• W2129600264 hasAuthorship W2129600264A5045672721 @default.
• W2129600264 hasAuthorship W2129600264A5075204548 @default.
• W2129600264 hasBestOaLocation W21296002641 @default.
• W2129600264 hasConcept C118792377 @default.
• W2129600264 hasConcept C146686406 @default.
• W2129600264 hasConcept C147597530 @default.
• W2129600264 hasConcept C161790260 @default.
• W2129600264 hasConcept C178790620 @default.
• W2129600264 hasConcept C181199279 @default.
• W2129600264 hasConcept C185592680 @default.
• W2129600264 hasConcept C18903297 @default.
• W2129600264 hasConcept C2776414213 @default.
• W2129600264 hasConcept C2777289219 @default.
• W2129600264 hasConcept C2779542420 @default.
• W2129600264 hasConcept C2779697368 @default.
• W2129600264 hasConcept C2780120296 @default.
• W2129600264 hasConcept C2780900081 @default.
• W2129600264 hasConcept C486523 @default.
• W2129600264 hasConcept C59593255 @default.
• W2129600264 hasConcept C69118441 @default.
• W2129600264 hasConcept C71240020 @default.
• W2129600264 hasConcept C86803240 @default.
• W2129600264 hasConceptScore W2129600264C118792377 @default.
• W2129600264 hasConceptScore W2129600264C146686406 @default.
• W2129600264 hasConceptScore W2129600264C147597530 @default.
• W2129600264 hasConceptScore W2129600264C161790260 @default.
• W2129600264 hasConceptScore W2129600264C178790620 @default.
• W2129600264 hasConceptScore W2129600264C181199279 @default.
• W2129600264 hasConceptScore W2129600264C185592680 @default.
• W2129600264 hasConceptScore W2129600264C18903297 @default.
• W2129600264 hasConceptScore W2129600264C2776414213 @default.
• W2129600264 hasConceptScore W2129600264C2777289219 @default.
• W2129600264 hasConceptScore W2129600264C2779542420 @default.
• W2129600264 hasConceptScore W2129600264C2779697368 @default.
• W2129600264 hasConceptScore W2129600264C2780120296 @default.
• W2129600264 hasConceptScore W2129600264C2780900081 @default.
• W2129600264 hasConceptScore W2129600264C486523 @default.
• W2129600264 hasConceptScore W2129600264C59593255 @default.
• W2129600264 hasConceptScore W2129600264C69118441 @default.
• W2129600264 hasConceptScore W2129600264C71240020 @default.
• W2129600264 hasConceptScore W2129600264C86803240 @default.
• W2129600264 hasIssue "2" @default.
• W2129600264 hasLocation W21296002641 @default.
• W2129600264 hasLocation W21296002642 @default.
• W2129600264 hasLocation W21296002643 @default.
• W2129600264 hasLocation W21296002644 @default.

• next