Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056674494> ?p ?o ?g. }
- W2056674494 endingPage "1926" @default.
- W2056674494 startingPage "1922" @default.
- W2056674494 abstract "Conformational free-energy differences are essential thermodynamic quantities for understanding the function of many biomolecules. They are accessible from computer simulations, but their accurate calculation is a challenging task. Here nonequilibrium computer simulations and the differential fluctuation theorem are used to evaluate the free-energy difference between two conformational states of a structured miniprotein, the β-hairpin of protein G, with an implicit treatment of the solvent. A molecular dynamics-based protocol is employed for the simulation of rapid switches between the conformational states in both the forward and the reverse direction. From the work performed on the system in the individual switches, the conformational free-energy difference is determined by use of the differential fluctuation theorem. The results are in excellent agreement with reference calculations from a long molecular dynamics simulation and from the confinement method. The nonequilibrium approach is a computationally efficient method for the calculation of conformational free-energy differences for biological systems." @default.
- W2056674494 created "2016-06-24" @default.
- W2056674494 creator A5039237380 @default.
- W2056674494 creator A5054527529 @default.
- W2056674494 creator A5076499540 @default.
- W2056674494 date "2010-06-08" @default.
- W2056674494 modified "2023-09-26" @default.
- W2056674494 title "Conformational Free-Energy Difference of a Miniprotein from Nonequilibrium Simulations" @default.
- W2056674494 cites W1523096427 @default.
- W2056674494 cites W1970690135 @default.
- W2056674494 cites W1970790735 @default.
- W2056674494 cites W1977598234 @default.
- W2056674494 cites W1984604072 @default.
- W2056674494 cites W2009720570 @default.
- W2056674494 cites W2016856091 @default.
- W2056674494 cites W2020716464 @default.
- W2056674494 cites W2021820673 @default.
- W2056674494 cites W2028702957 @default.
- W2056674494 cites W2030510425 @default.
- W2056674494 cites W2048591269 @default.
- W2056674494 cites W2049598343 @default.
- W2056674494 cites W2057479029 @default.
- W2056674494 cites W2057528253 @default.
- W2056674494 cites W2062200795 @default.
- W2056674494 cites W2065886485 @default.
- W2056674494 cites W2072290134 @default.
- W2056674494 cites W2082068542 @default.
- W2056674494 cites W2082327496 @default.
- W2056674494 cites W2082629797 @default.
- W2056674494 cites W2086871476 @default.
- W2056674494 cites W2088095359 @default.
- W2056674494 cites W2106140689 @default.
- W2056674494 cites W2115152262 @default.
- W2056674494 cites W2118879769 @default.
- W2056674494 cites W2120244137 @default.
- W2056674494 cites W2132262459 @default.
- W2056674494 cites W2134731229 @default.
- W2056674494 cites W2139561304 @default.
- W2056674494 cites W2140151763 @default.
- W2056674494 cites W2149801992 @default.
- W2056674494 cites W2153178417 @default.
- W2056674494 cites W2154382928 @default.
- W2056674494 cites W2154535641 @default.
- W2056674494 cites W2162694453 @default.
- W2056674494 cites W2166323701 @default.
- W2056674494 cites W2951712345 @default.
- W2056674494 cites W3098042426 @default.
- W2056674494 cites W3098468186 @default.
- W2056674494 doi "https://doi.org/10.1021/jz1005016" @default.
- W2056674494 hasPublicationYear "2010" @default.
- W2056674494 type Work @default.
- W2056674494 sameAs 2056674494 @default.
- W2056674494 citedByCount "17" @default.
- W2056674494 countsByYear W20566744942012 @default.
- W2056674494 countsByYear W20566744942013 @default.
- W2056674494 countsByYear W20566744942014 @default.
- W2056674494 countsByYear W20566744942015 @default.
- W2056674494 countsByYear W20566744942016 @default.
- W2056674494 countsByYear W20566744942017 @default.
- W2056674494 countsByYear W20566744942018 @default.
- W2056674494 countsByYear W20566744942020 @default.
- W2056674494 crossrefType "journal-article" @default.
- W2056674494 hasAuthorship W2056674494A5039237380 @default.
- W2056674494 hasAuthorship W2056674494A5054527529 @default.
- W2056674494 hasAuthorship W2056674494A5076499540 @default.
- W2056674494 hasConcept C121332964 @default.
- W2056674494 hasConcept C121864883 @default.
- W2056674494 hasConcept C14036430 @default.
- W2056674494 hasConcept C147597530 @default.
- W2056674494 hasConcept C185592680 @default.
- W2056674494 hasConcept C186370098 @default.
- W2056674494 hasConcept C41008148 @default.
- W2056674494 hasConcept C59593255 @default.
- W2056674494 hasConcept C62520636 @default.
- W2056674494 hasConcept C74859849 @default.
- W2056674494 hasConcept C78458016 @default.
- W2056674494 hasConcept C86803240 @default.
- W2056674494 hasConcept C97355855 @default.
- W2056674494 hasConceptScore W2056674494C121332964 @default.
- W2056674494 hasConceptScore W2056674494C121864883 @default.
- W2056674494 hasConceptScore W2056674494C14036430 @default.
- W2056674494 hasConceptScore W2056674494C147597530 @default.
- W2056674494 hasConceptScore W2056674494C185592680 @default.
- W2056674494 hasConceptScore W2056674494C186370098 @default.
- W2056674494 hasConceptScore W2056674494C41008148 @default.
- W2056674494 hasConceptScore W2056674494C59593255 @default.
- W2056674494 hasConceptScore W2056674494C62520636 @default.
- W2056674494 hasConceptScore W2056674494C74859849 @default.
- W2056674494 hasConceptScore W2056674494C78458016 @default.
- W2056674494 hasConceptScore W2056674494C86803240 @default.
- W2056674494 hasConceptScore W2056674494C97355855 @default.
- W2056674494 hasIssue "13" @default.
- W2056674494 hasLocation W20566744941 @default.
- W2056674494 hasLocation W20566744942 @default.
- W2056674494 hasLocation W20566744943 @default.
- W2056674494 hasOpenAccess W2056674494 @default.
- W2056674494 hasPrimaryLocation W20566744941 @default.
- W2056674494 hasRelatedWork W2003663968 @default.