FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1965826589> ?p ?o ?g. }

• W1965826589 endingPage "2114" @default.
• W1965826589 startingPage "2103" @default.
• W1965826589 abstract "Classical molecular force-field parameters describing the structure and motion of metal clusters in [NiFe] hydrogenase enzymes can be used to compare the dynamics and thermodynamics of [NiFe] under different oxidation, protonation, and ligation circumstances. Using density functional theory (DFT) calculations of small model clusters representative of the active site and the proximal, medial, and distal Fe/S metal centers and their attached protein side chains, we have calculated classical force-field parameters for [NiFe] in reduced and oxidized states, including internal coordinates, force constants, and atom-centered charges. Derived force constants revealed that cysteinate ligands bound to the metal ions are more flexible in the Ni-B active site, which has a bridging hydroxide ligand, than in the Ni-C active site, which has a bridging hydride. Ten nanosecond all-atom, explicit-solvent MD simulations of [NiFe] hydrogenase in oxidized and reduced catalytic states established the stability of the derived force-field parameters in terms of Cα and metal cluster fluctuations. Average active site structures from the protein MD simulations are consistent with [NiFe] structures from the Protein Data Bank, suggesting that the derived force-field parameters are transferrable to other hydrogenases beyond the structure used for testing. A comparison of experimental H2-production rates demonstrated a relationship between cysteinate side chain rotation and activity, justifying the use of a fully dynamic model of [NiFe] metal cluster motion." @default.
• W1965826589 created "2016-06-24" @default.
• W1965826589 creator A5007996234 @default.
• W1965826589 creator A5034507169 @default.
• W1965826589 creator A5037736330 @default.
• W1965826589 creator A5060407628 @default.
• W1965826589 creator A5088380075 @default.
• W1965826589 date "2012-05-21" @default.
• W1965826589 modified "2023-09-27" @default.
• W1965826589 title "Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase" @default.
• W1965826589 cites W1502545981 @default.
• W1965826589 cites W1519259956 @default.
• W1965826589 cites W1584257931 @default.
• W1965826589 cites W1602014877 @default.
• W1965826589 cites W1968118744 @default.
• W1965826589 cites W1973101946 @default.
• W1965826589 cites W1975729077 @default.
• W1965826589 cites W1975923656 @default.
• W1965826589 cites W1976161355 @default.
• W1965826589 cites W1977943564 @default.
• W1965826589 cites W1978590734 @default.
• W1965826589 cites W1982048806 @default.
• W1965826589 cites W1983925681 @default.
• W1965826589 cites W1991238097 @default.
• W1965826589 cites W1999706217 @default.
• W1965826589 cites W2006129171 @default.
• W1965826589 cites W2010146539 @default.
• W1965826589 cites W2013046539 @default.
• W1965826589 cites W2019677629 @default.
• W1965826589 cites W2020010703 @default.
• W1965826589 cites W2021588372 @default.
• W1965826589 cites W2026069986 @default.
• W1965826589 cites W2029002702 @default.
• W1965826589 cites W2029667189 @default.
• W1965826589 cites W2035451800 @default.
• W1965826589 cites W2035486155 @default.
• W1965826589 cites W2036664124 @default.
• W1965826589 cites W2037164347 @default.
• W1965826589 cites W2043929927 @default.
• W1965826589 cites W2049996223 @default.
• W1965826589 cites W2054859837 @default.
• W1965826589 cites W2054993869 @default.
• W1965826589 cites W2058649621 @default.
• W1965826589 cites W2059013803 @default.
• W1965826589 cites W2059081508 @default.
• W1965826589 cites W2060676913 @default.
• W1965826589 cites W2062128496 @default.
• W1965826589 cites W2063227084 @default.
• W1965826589 cites W2065041862 @default.
• W1965826589 cites W2065492796 @default.
• W1965826589 cites W2065818181 @default.
• W1965826589 cites W2069123478 @default.
• W1965826589 cites W2070565454 @default.
• W1965826589 cites W2074724924 @default.
• W1965826589 cites W2075381847 @default.
• W1965826589 cites W2078146328 @default.
• W1965826589 cites W2081693079 @default.
• W1965826589 cites W2083857379 @default.
• W1965826589 cites W2084403979 @default.
• W1965826589 cites W2087596773 @default.
• W1965826589 cites W2109801074 @default.
• W1965826589 cites W2119367081 @default.
• W1965826589 cites W2123768693 @default.
• W1965826589 cites W2161935361 @default.
• W1965826589 cites W2162166182 @default.
• W1965826589 cites W2170561942 @default.
• W1965826589 cites W2327581403 @default.
• W1965826589 cites W4230123174 @default.
• W1965826589 doi "https://doi.org/10.1021/ct300185u" @default.
• W1965826589 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26593842" @default.
• W1965826589 hasPublicationYear "2012" @default.
• W1965826589 type Work @default.
• W1965826589 sameAs 1965826589 @default.
• W1965826589 citedByCount "26" @default.
• W1965826589 countsByYear W19658265892013 @default.
• W1965826589 countsByYear W19658265892014 @default.
• W1965826589 countsByYear W19658265892015 @default.
• W1965826589 countsByYear W19658265892016 @default.
• W1965826589 countsByYear W19658265892017 @default.
• W1965826589 countsByYear W19658265892018 @default.
• W1965826589 countsByYear W19658265892019 @default.
• W1965826589 countsByYear W19658265892021 @default.
• W1965826589 countsByYear W19658265892022 @default.
• W1965826589 countsByYear W19658265892023 @default.
• W1965826589 crossrefType "journal-article" @default.
• W1965826589 hasAuthorship W1965826589A5007996234 @default.
• W1965826589 hasAuthorship W1965826589A5034507169 @default.
• W1965826589 hasAuthorship W1965826589A5037736330 @default.
• W1965826589 hasAuthorship W1965826589A5060407628 @default.
• W1965826589 hasAuthorship W1965826589A5088380075 @default.
• W1965826589 hasConcept C10803110 @default.
• W1965826589 hasConcept C121332964 @default.
• W1965826589 hasConcept C145148216 @default.
• W1965826589 hasConcept C147597530 @default.
• W1965826589 hasConcept C159467904 @default.
• W1965826589 hasConcept C161790260 @default.
• W1965826589 hasConcept C164866538 @default.
• W1965826589 hasConcept C178790620 @default.

• next