Matches in SemOpenAlex for { <https://semopenalex.org/work/W2793998710> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W2793998710 endingPage "414a" @default.
- W2793998710 startingPage "414a" @default.
- W2793998710 abstract "Protein aggregation into fibril-like structures is the hallmark of amyloid diseases that included Alzheimer's, Parkinson's and type 2 diabetes. An understanding of the molecular forces driving fibril formation may provide insights into strategies to prevent these diseases. Thermodynamics has played an important role in unraveling the molecular mechanisms of different conformational changes in proteins, e.g., protein folding. However, equilibrium thermodynamic quantities of amyloid fibrils are not easily accessible experimentally and they remain largely unknown. In this work, we discuss results from all-atom molecular dynamics simulations in which we measured equilibrium thermodynamic quantities related to addition/dissociation of a peptide to/from a fibril. In particular, we will highlight differences in the thermodynamic properties of polar (IAPP28-33) and non-polar (Aβ16-21) fibrils. We also study the effect of a small molecule inhibitor on stability of these fibrils. Simulations were performed using an umbrella sampling protocol combined with replica exchange molecular dynamics to compute potential of mean force (PMF) of peptide addition as a function of temperature. The PMF corresponds to the free-energy to ad a peptide to a fibril. The temperature dependence of the PMF is used to compute changes in entropy (ΔS), enthalpy (ΔH) and heat capacity (ΔC) of peptide addition/dissociation. We find that the non-polar fibril becomes more stable with increasing temperature and its stability is dominated by entropy. In contrast, the polar fibril becomes less stable with increasing temperature while it is stabilized by enthalpy. These behaviors are consistent with the nature of the interactions in their dry core and they highlight the importance of side chains accounting for stability of amyloid fibrils." @default.
- W2793998710 created "2018-03-29" @default.
- W2793998710 creator A5003865670 @default.
- W2793998710 creator A5034742045 @default.
- W2793998710 creator A5069059972 @default.
- W2793998710 date "2018-02-01" @default.
- W2793998710 modified "2023-09-26" @default.
- W2793998710 title "Thermodynamic Stability of Polar and Non-polar Fibrils" @default.
- W2793998710 doi "https://doi.org/10.1016/j.bpj.2017.11.2295" @default.
- W2793998710 hasPublicationYear "2018" @default.
- W2793998710 type Work @default.
- W2793998710 sameAs 2793998710 @default.
- W2793998710 citedByCount "0" @default.
- W2793998710 crossrefType "journal-article" @default.
- W2793998710 hasAuthorship W2793998710A5003865670 @default.
- W2793998710 hasAuthorship W2793998710A5034742045 @default.
- W2793998710 hasAuthorship W2793998710A5069059972 @default.
- W2793998710 hasBestOaLocation W27939987101 @default.
- W2793998710 hasConcept C102931765 @default.
- W2793998710 hasConcept C106301342 @default.
- W2793998710 hasConcept C121332964 @default.
- W2793998710 hasConcept C1276947 @default.
- W2793998710 hasConcept C142724271 @default.
- W2793998710 hasConcept C147597530 @default.
- W2793998710 hasConcept C147789679 @default.
- W2793998710 hasConcept C159467904 @default.
- W2793998710 hasConcept C178790620 @default.
- W2793998710 hasConcept C185592680 @default.
- W2793998710 hasConcept C186399102 @default.
- W2793998710 hasConcept C27523624 @default.
- W2793998710 hasConcept C2779134260 @default.
- W2793998710 hasConcept C29705727 @default.
- W2793998710 hasConcept C2994168385 @default.
- W2793998710 hasConcept C3019447875 @default.
- W2793998710 hasConcept C3288061 @default.
- W2793998710 hasConcept C32909587 @default.
- W2793998710 hasConcept C55493867 @default.
- W2793998710 hasConcept C59593255 @default.
- W2793998710 hasConcept C60205243 @default.
- W2793998710 hasConcept C69308434 @default.
- W2793998710 hasConcept C71924100 @default.
- W2793998710 hasConcept C8010536 @default.
- W2793998710 hasConcept C97355855 @default.
- W2793998710 hasConceptScore W2793998710C102931765 @default.
- W2793998710 hasConceptScore W2793998710C106301342 @default.
- W2793998710 hasConceptScore W2793998710C121332964 @default.
- W2793998710 hasConceptScore W2793998710C1276947 @default.
- W2793998710 hasConceptScore W2793998710C142724271 @default.
- W2793998710 hasConceptScore W2793998710C147597530 @default.
- W2793998710 hasConceptScore W2793998710C147789679 @default.
- W2793998710 hasConceptScore W2793998710C159467904 @default.
- W2793998710 hasConceptScore W2793998710C178790620 @default.
- W2793998710 hasConceptScore W2793998710C185592680 @default.
- W2793998710 hasConceptScore W2793998710C186399102 @default.
- W2793998710 hasConceptScore W2793998710C27523624 @default.
- W2793998710 hasConceptScore W2793998710C2779134260 @default.
- W2793998710 hasConceptScore W2793998710C29705727 @default.
- W2793998710 hasConceptScore W2793998710C2994168385 @default.
- W2793998710 hasConceptScore W2793998710C3019447875 @default.
- W2793998710 hasConceptScore W2793998710C3288061 @default.
- W2793998710 hasConceptScore W2793998710C32909587 @default.
- W2793998710 hasConceptScore W2793998710C55493867 @default.
- W2793998710 hasConceptScore W2793998710C59593255 @default.
- W2793998710 hasConceptScore W2793998710C60205243 @default.
- W2793998710 hasConceptScore W2793998710C69308434 @default.
- W2793998710 hasConceptScore W2793998710C71924100 @default.
- W2793998710 hasConceptScore W2793998710C8010536 @default.
- W2793998710 hasConceptScore W2793998710C97355855 @default.
- W2793998710 hasIssue "3" @default.
- W2793998710 hasLocation W27939987101 @default.
- W2793998710 hasOpenAccess W2793998710 @default.
- W2793998710 hasPrimaryLocation W27939987101 @default.
- W2793998710 hasRelatedWork W1990261892 @default.
- W2793998710 hasRelatedWork W2002074734 @default.
- W2793998710 hasRelatedWork W2074860296 @default.
- W2793998710 hasRelatedWork W2163119742 @default.
- W2793998710 hasRelatedWork W2943067378 @default.
- W2793998710 hasRelatedWork W4206217321 @default.
- W2793998710 hasRelatedWork W4213453416 @default.
- W2793998710 hasRelatedWork W4324060389 @default.
- W2793998710 hasRelatedWork W214675913 @default.
- W2793998710 hasRelatedWork W2489629241 @default.
- W2793998710 hasVolume "114" @default.
- W2793998710 isParatext "false" @default.
- W2793998710 isRetracted "false" @default.
- W2793998710 magId "2793998710" @default.
- W2793998710 workType "article" @default.