FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1977900307> ?p ?o ?g. }

• W1977900307 endingPage "191" @default.
• W1977900307 startingPage "184" @default.
• W1977900307 abstract "A number of lower organisms (bacteria, fungi, and parasites) produce glycoconjugates that contain furanose rings. Of particular interest to our group are cell wall polysaccharides from mycobacteria, including the human pathogen, Mycobacterium tuberculosis, which contain a large number of arabinofuranose resides. As part of a larger project on the conformational analysis of these molecules, we report here molecular dynamics simulations on methyl α-d-arabinofuranoside (1) using the AMBER force field and the GLYCAM carbohydrate parameter set. We initially studied the ability of this method to predict rotamer populations about the hydroxymethyl group (C4−C5) bond. Importantly, we show that simulation times of up to 200 ns are required in order to obtain convergence of the rotamer populations for this ring system. We also propose a new charge derivation approach that accounts for the flexibility of the furanoside ring by taking an average of the charges from a large number of conformers across the psuedorotational itinerary. The approach yields rotamer populations that are in good agreement with available NMR data and, in addition, provides insight into the nature of the puckering angle and amplitude in 1." @default.
• W1977900307 created "2016-06-24" @default.
• W1977900307 creator A5005404612 @default.
• W1977900307 creator A5013031616 @default.
• W1977900307 creator A5027010562 @default.
• W1977900307 creator A5061142849 @default.
• W1977900307 creator A5074705132 @default.
• W1977900307 creator A5074782545 @default.
• W1977900307 creator A5086719622 @default.
• W1977900307 date "2007-12-14" @default.
• W1977900307 modified "2023-10-05" @default.
• W1977900307 title "Approach for the Simulation and Modeling of Flexible Rings: Application to the α-<scp>d</scp>-Arabinofuranoside Ring, a Key Constituent of Polysaccharides from <i>Mycobacterium </i><i>tuberculosis</i>" @default.
• W1977900307 cites W1487212611 @default.
• W1977900307 cites W1964587503 @default.
• W1977900307 cites W1965761289 @default.
• W1977900307 cites W1966013613 @default.
• W1977900307 cites W1968152026 @default.
• W1977900307 cites W1968379223 @default.
• W1977900307 cites W1972714604 @default.
• W1977900307 cites W1976161355 @default.
• W1977900307 cites W1976499671 @default.
• W1977900307 cites W1980440663 @default.
• W1977900307 cites W1985292190 @default.
• W1977900307 cites W1990346561 @default.
• W1977900307 cites W1994985612 @default.
• W1977900307 cites W1995159272 @default.
• W1977900307 cites W1998228722 @default.
• W1977900307 cites W2020163852 @default.
• W1977900307 cites W2032031753 @default.
• W1977900307 cites W2033268106 @default.
• W1977900307 cites W2042352973 @default.
• W1977900307 cites W2045364254 @default.
• W1977900307 cites W2053861881 @default.
• W1977900307 cites W2054842560 @default.
• W1977900307 cites W2061822610 @default.
• W1977900307 cites W2075391018 @default.
• W1977900307 cites W2106140689 @default.
• W1977900307 cites W2115240926 @default.
• W1977900307 cites W2120350614 @default.
• W1977900307 cites W2121624521 @default.
• W1977900307 cites W2140981202 @default.
• W1977900307 cites W2949802905 @default.
• W1977900307 cites W2952127749 @default.
• W1977900307 doi "https://doi.org/10.1021/ct700284r" @default.
• W1977900307 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4203666" @default.
• W1977900307 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25339852" @default.
• W1977900307 hasPublicationYear "2007" @default.
• W1977900307 type Work @default.
• W1977900307 sameAs 1977900307 @default.
• W1977900307 citedByCount "23" @default.
• W1977900307 countsByYear W19779003072012 @default.
• W1977900307 countsByYear W19779003072015 @default.
• W1977900307 countsByYear W19779003072016 @default.
• W1977900307 countsByYear W19779003072017 @default.
• W1977900307 countsByYear W19779003072018 @default.
• W1977900307 countsByYear W19779003072019 @default.
• W1977900307 countsByYear W19779003072020 @default.
• W1977900307 countsByYear W19779003072022 @default.
• W1977900307 countsByYear W19779003072023 @default.
• W1977900307 crossrefType "journal-article" @default.
• W1977900307 hasAuthorship W1977900307A5005404612 @default.
• W1977900307 hasAuthorship W1977900307A5013031616 @default.
• W1977900307 hasAuthorship W1977900307A5027010562 @default.
• W1977900307 hasAuthorship W1977900307A5061142849 @default.
• W1977900307 hasAuthorship W1977900307A5074705132 @default.
• W1977900307 hasAuthorship W1977900307A5074782545 @default.
• W1977900307 hasAuthorship W1977900307A5086719622 @default.
• W1977900307 hasBestOaLocation W19779003072 @default.
• W1977900307 hasConcept C13426554 @default.
• W1977900307 hasConcept C142724271 @default.
• W1977900307 hasConcept C147597530 @default.
• W1977900307 hasConcept C173985810 @default.
• W1977900307 hasConcept C178790620 @default.
• W1977900307 hasConcept C185592680 @default.
• W1977900307 hasConcept C18705241 @default.
• W1977900307 hasConcept C2777975735 @default.
• W1977900307 hasConcept C2780378348 @default.
• W1977900307 hasConcept C2781069245 @default.
• W1977900307 hasConcept C32909587 @default.
• W1977900307 hasConcept C55493867 @default.
• W1977900307 hasConcept C59593255 @default.
• W1977900307 hasConcept C71240020 @default.
• W1977900307 hasConcept C71924100 @default.
• W1977900307 hasConceptScore W1977900307C13426554 @default.
• W1977900307 hasConceptScore W1977900307C142724271 @default.
• W1977900307 hasConceptScore W1977900307C147597530 @default.
• W1977900307 hasConceptScore W1977900307C173985810 @default.
• W1977900307 hasConceptScore W1977900307C178790620 @default.
• W1977900307 hasConceptScore W1977900307C185592680 @default.
• W1977900307 hasConceptScore W1977900307C18705241 @default.
• W1977900307 hasConceptScore W1977900307C2777975735 @default.
• W1977900307 hasConceptScore W1977900307C2780378348 @default.
• W1977900307 hasConceptScore W1977900307C2781069245 @default.
• W1977900307 hasConceptScore W1977900307C32909587 @default.
• W1977900307 hasConceptScore W1977900307C55493867 @default.
• W1977900307 hasConceptScore W1977900307C59593255 @default.
• W1977900307 hasConceptScore W1977900307C71240020 @default.
• W1977900307 hasConceptScore W1977900307C71924100 @default.

• next