Matches in SemOpenAlex for { <https://semopenalex.org/work/W1012228794> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W1012228794 abstract "In this paper we extend our theoretical studies dealing with the dependence ofrelative proton and carbon chemical shifts (CSs) of protein backbone atoms on theirconformational position. In an earlier paper (A. Czajlik, I. Hudaky, A. Perczel, J CompChem 2011, 32, 3362) we reported on a fair agreement between calculated andobserved backbone CSs as a function of backbone conformation. Applying thepolarizable continuum model (PCM) in this work, we compare relative CSs of fullyoptimized alanine diamide conformers with gas phase calculations and experimentalresults. Along a path on the Ramachandran surface, we collated calculated relativeCSs obtained with and without explicit water molecules, as well as with and withoutconsidering the PCM reaction field. Furthermore, we traced the energetically relevantreaction paths along the torsional angle ψ connecting the lowest energy minima(helical, extended, polyproline II and inverse γ-turn) on the Ramachandran plot, withthe prospect to facilitate identifying them by their relative CSs. We found thatconsideration of the solvent effect of the environment around a diamide modelimproves the agreement with experimental findings on abundant conformers. Thisagreement is of the level achieved previously by a thorough gas phase investigationon considerably larger oligoalanine models. By relating DeltaδCα, DeltaδHα and DeltaδCβ valuesof polyproline II and inverse γ-turn to the experimentally well characterized helicaland extended data, our calculations contribute to protein secondary structureprediction based on nuclear magnetic CSs" @default.
- W1012228794 created "2016-06-24" @default.
- W1012228794 creator A5006131966 @default.
- W1012228794 creator A5027972607 @default.
- W1012228794 creator A5062909663 @default.
- W1012228794 creator A5083367694 @default.
- W1012228794 date "2012-01-01" @default.
- W1012228794 modified "2023-10-18" @default.
- W1012228794 title "GIAO-PCM Calculations on Alanine Diamide Models Aimed atPredicting Protein Secondary Structures" @default.
- W1012228794 hasPublicationYear "2012" @default.
- W1012228794 type Work @default.
- W1012228794 sameAs 1012228794 @default.
- W1012228794 citedByCount "0" @default.
- W1012228794 crossrefType "journal-article" @default.
- W1012228794 hasAuthorship W1012228794A5006131966 @default.
- W1012228794 hasAuthorship W1012228794A5027972607 @default.
- W1012228794 hasAuthorship W1012228794A5062909663 @default.
- W1012228794 hasAuthorship W1012228794A5083367694 @default.
- W1012228794 hasConcept C10803110 @default.
- W1012228794 hasConcept C109300003 @default.
- W1012228794 hasConcept C121332964 @default.
- W1012228794 hasConcept C14301744 @default.
- W1012228794 hasConcept C147597530 @default.
- W1012228794 hasConcept C147789679 @default.
- W1012228794 hasConcept C148093993 @default.
- W1012228794 hasConcept C159467904 @default.
- W1012228794 hasConcept C178790620 @default.
- W1012228794 hasConcept C185592680 @default.
- W1012228794 hasConcept C18705241 @default.
- W1012228794 hasConcept C18762648 @default.
- W1012228794 hasConcept C207467116 @default.
- W1012228794 hasConcept C2524010 @default.
- W1012228794 hasConcept C2776122248 @default.
- W1012228794 hasConcept C2779281246 @default.
- W1012228794 hasConcept C3020013744 @default.
- W1012228794 hasConcept C32909587 @default.
- W1012228794 hasConcept C33923547 @default.
- W1012228794 hasConcept C47701112 @default.
- W1012228794 hasConcept C55493867 @default.
- W1012228794 hasConcept C59593255 @default.
- W1012228794 hasConcept C62520636 @default.
- W1012228794 hasConcept C8010536 @default.
- W1012228794 hasConcept C97355855 @default.
- W1012228794 hasConceptScore W1012228794C10803110 @default.
- W1012228794 hasConceptScore W1012228794C109300003 @default.
- W1012228794 hasConceptScore W1012228794C121332964 @default.
- W1012228794 hasConceptScore W1012228794C14301744 @default.
- W1012228794 hasConceptScore W1012228794C147597530 @default.
- W1012228794 hasConceptScore W1012228794C147789679 @default.
- W1012228794 hasConceptScore W1012228794C148093993 @default.
- W1012228794 hasConceptScore W1012228794C159467904 @default.
- W1012228794 hasConceptScore W1012228794C178790620 @default.
- W1012228794 hasConceptScore W1012228794C185592680 @default.
- W1012228794 hasConceptScore W1012228794C18705241 @default.
- W1012228794 hasConceptScore W1012228794C18762648 @default.
- W1012228794 hasConceptScore W1012228794C207467116 @default.
- W1012228794 hasConceptScore W1012228794C2524010 @default.
- W1012228794 hasConceptScore W1012228794C2776122248 @default.
- W1012228794 hasConceptScore W1012228794C2779281246 @default.
- W1012228794 hasConceptScore W1012228794C3020013744 @default.
- W1012228794 hasConceptScore W1012228794C32909587 @default.
- W1012228794 hasConceptScore W1012228794C33923547 @default.
- W1012228794 hasConceptScore W1012228794C47701112 @default.
- W1012228794 hasConceptScore W1012228794C55493867 @default.
- W1012228794 hasConceptScore W1012228794C59593255 @default.
- W1012228794 hasConceptScore W1012228794C62520636 @default.
- W1012228794 hasConceptScore W1012228794C8010536 @default.
- W1012228794 hasConceptScore W1012228794C97355855 @default.
- W1012228794 hasLocation W10122287941 @default.
- W1012228794 hasOpenAccess W1012228794 @default.
- W1012228794 hasPrimaryLocation W10122287941 @default.
- W1012228794 hasRelatedWork W1965341126 @default.
- W1012228794 hasRelatedWork W1982447507 @default.
- W1012228794 hasRelatedWork W1985027704 @default.
- W1012228794 hasRelatedWork W1993008824 @default.
- W1012228794 hasRelatedWork W2008862606 @default.
- W1012228794 hasRelatedWork W2033329582 @default.
- W1012228794 hasRelatedWork W2050333027 @default.
- W1012228794 hasRelatedWork W2050426717 @default.
- W1012228794 hasRelatedWork W2076646226 @default.
- W1012228794 hasRelatedWork W2082168427 @default.
- W1012228794 hasRelatedWork W2086087053 @default.
- W1012228794 hasRelatedWork W2101574921 @default.
- W1012228794 hasRelatedWork W2106918975 @default.
- W1012228794 hasRelatedWork W2114545164 @default.
- W1012228794 hasRelatedWork W2124955868 @default.
- W1012228794 hasRelatedWork W2155716055 @default.
- W1012228794 hasRelatedWork W2170971420 @default.
- W1012228794 hasRelatedWork W2327560429 @default.
- W1012228794 hasRelatedWork W2782144746 @default.
- W1012228794 hasRelatedWork W2898183010 @default.
- W1012228794 isParatext "false" @default.
- W1012228794 isRetracted "false" @default.
- W1012228794 magId "1012228794" @default.
- W1012228794 workType "article" @default.