Matches in SemOpenAlex for { <https://semopenalex.org/work/W3099180995> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W3099180995 abstract "The Jarzynski identity can be applied to instances when a microscopic system is pulled repeatedly but quickly along some coordinate, allowing the calculation of an equilibrium free energy profile along the pulling coordinate from a set of independent non-equilibrium trajectories. Using the formalism of Wiener stochastic path integrals in which we assign temperature-dependent weights to Langevin trajectories, we derive exact formulae for the temperature derivatives of the free energy profile. This leads naturally to analytical expressions for decomposing a free energy profile into equilibrium entropy and internal energy profiles from non-equilibrium pulling. This decomposition can be done from trajectories evolved at a unique temperature without repeating the measurement as done in finite-difference decompositions. Three distinct analytical expressions for the entropy-energy decomposition are derived: using a time-dependent generalization of the weighted histogram analysis method, a quasi-harmonic spring limit, and a Feynman-Kac formula. The three novel formulae of reconstructing the pair of entropy-energy profiles are exemplified by Langevin simulations of a two-dimensional model system prototypical for force-induced biomolecular conformational changes. Connections to single-molecule experimental means to probe the functionals needed in the decomposition are suggested." @default.
- W3099180995 created "2020-11-23" @default.
- W3099180995 creator A5085371660 @default.
- W3099180995 creator A5091139036 @default.
- W3099180995 date "2013-03-20" @default.
- W3099180995 modified "2023-10-14" @default.
- W3099180995 title "Reconstructing equilibrium entropy and enthalpy profiles from non-equilibrium pulling" @default.
- W3099180995 cites W1975830725 @default.
- W3099180995 cites W1976483919 @default.
- W3099180995 cites W1983362126 @default.
- W3099180995 cites W1986252462 @default.
- W3099180995 cites W1988388205 @default.
- W3099180995 cites W1991508523 @default.
- W3099180995 cites W1993177346 @default.
- W3099180995 cites W1997131667 @default.
- W3099180995 cites W2005159700 @default.
- W3099180995 cites W2009180786 @default.
- W3099180995 cites W2016293942 @default.
- W3099180995 cites W2019493938 @default.
- W3099180995 cites W2021820673 @default.
- W3099180995 cites W2030901711 @default.
- W3099180995 cites W2031320386 @default.
- W3099180995 cites W2033228675 @default.
- W3099180995 cites W2053423120 @default.
- W3099180995 cites W2067651346 @default.
- W3099180995 cites W2069074279 @default.
- W3099180995 cites W2071000865 @default.
- W3099180995 cites W2082327496 @default.
- W3099180995 cites W2083380348 @default.
- W3099180995 cites W2088095359 @default.
- W3099180995 cites W2089032833 @default.
- W3099180995 cites W2094779443 @default.
- W3099180995 cites W2102375526 @default.
- W3099180995 cites W2115342107 @default.
- W3099180995 cites W2148457628 @default.
- W3099180995 cites W2149801992 @default.
- W3099180995 cites W3098504057 @default.
- W3099180995 cites W3104288443 @default.
- W3099180995 doi "https://doi.org/10.1063/1.4795236" @default.
- W3099180995 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23534630" @default.
- W3099180995 hasPublicationYear "2013" @default.
- W3099180995 type Work @default.
- W3099180995 sameAs 3099180995 @default.
- W3099180995 citedByCount "8" @default.
- W3099180995 countsByYear W30991809952015 @default.
- W3099180995 countsByYear W30991809952017 @default.
- W3099180995 countsByYear W30991809952018 @default.
- W3099180995 countsByYear W30991809952020 @default.
- W3099180995 countsByYear W30991809952021 @default.
- W3099180995 crossrefType "journal-article" @default.
- W3099180995 hasAuthorship W3099180995A5085371660 @default.
- W3099180995 hasAuthorship W3099180995A5091139036 @default.
- W3099180995 hasBestOaLocation W30991809952 @default.
- W3099180995 hasConcept C106301342 @default.
- W3099180995 hasConcept C121332964 @default.
- W3099180995 hasConcept C121864883 @default.
- W3099180995 hasConcept C131157278 @default.
- W3099180995 hasConcept C141780669 @default.
- W3099180995 hasConcept C154018700 @default.
- W3099180995 hasConcept C186370098 @default.
- W3099180995 hasConcept C2780004032 @default.
- W3099180995 hasConcept C62520636 @default.
- W3099180995 hasConcept C65574998 @default.
- W3099180995 hasConcept C84114770 @default.
- W3099180995 hasConcept C97355855 @default.
- W3099180995 hasConceptScore W3099180995C106301342 @default.
- W3099180995 hasConceptScore W3099180995C121332964 @default.
- W3099180995 hasConceptScore W3099180995C121864883 @default.
- W3099180995 hasConceptScore W3099180995C131157278 @default.
- W3099180995 hasConceptScore W3099180995C141780669 @default.
- W3099180995 hasConceptScore W3099180995C154018700 @default.
- W3099180995 hasConceptScore W3099180995C186370098 @default.
- W3099180995 hasConceptScore W3099180995C2780004032 @default.
- W3099180995 hasConceptScore W3099180995C62520636 @default.
- W3099180995 hasConceptScore W3099180995C65574998 @default.
- W3099180995 hasConceptScore W3099180995C84114770 @default.
- W3099180995 hasConceptScore W3099180995C97355855 @default.
- W3099180995 hasFunder F4320306076 @default.
- W3099180995 hasIssue "11" @default.
- W3099180995 hasLocation W30991809951 @default.
- W3099180995 hasLocation W30991809952 @default.
- W3099180995 hasLocation W30991809953 @default.
- W3099180995 hasLocation W30991809954 @default.
- W3099180995 hasOpenAccess W3099180995 @default.
- W3099180995 hasPrimaryLocation W30991809951 @default.
- W3099180995 hasRelatedWork W1589705446 @default.
- W3099180995 hasRelatedWork W1757328754 @default.
- W3099180995 hasRelatedWork W2009180786 @default.
- W3099180995 hasRelatedWork W2034866437 @default.
- W3099180995 hasRelatedWork W2114464239 @default.
- W3099180995 hasRelatedWork W2116596712 @default.
- W3099180995 hasRelatedWork W2157280140 @default.
- W3099180995 hasRelatedWork W2259778894 @default.
- W3099180995 hasRelatedWork W2963155789 @default.
- W3099180995 hasRelatedWork W3101081275 @default.
- W3099180995 hasVolume "138" @default.
- W3099180995 isParatext "false" @default.
- W3099180995 isRetracted "false" @default.
- W3099180995 magId "3099180995" @default.
- W3099180995 workType "article" @default.