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- W2963356773 endingPage "6885" @default.
- W2963356773 startingPage "6868" @default.
- W2963356773 abstract "Abnormalities in zinc metabolism have been linked to many diseases, including different kinds of cancers and neurological diseases. The present study investigates the fragmentation pathways of a zinc chaperon using a model peptide with the sequence acetyl-His1-Cys2-Gly3-Pro4-Tyr5-His6-Cys7 (analog methanobactin peptide-5, amb5). DFT/M05-2X and B3LYP geometry optimizations of [amb5–3H+Zn(II)]− predicted three lowest energy conformers with different chelating motifs. Direct dynamics simulations, using the PM7 semiempirical electronic structure method, were performed for these conformers, labeled a, b, and c, to obtain their fragmentation pathways at different temperatures in the range 1600–2250 K. The simulation results were compared with negative ion mode mass spectrometry experiments. For conformer a, the number of primary dissociation pathways are 11, 14, 24, 70, and 71 at 1600, 1750, 1875, 2000, and 2250 K, respectively. However, there are only 6, 10, 13, 14, and 19 pathways corresponding to these temperatures that have a probability of 2% or more. For conformer b, there are 67 pathways at 2000 K and 71 pathways at 2250 K. For conformer c, 17 pathways were observed at 2000 K. For conformer a, for two of the most common pathways involving C–C bond dissociation, Arrhenius parameters were calculated. The frequency factors and activation energies are smaller than those for C–C homolytic dissociation in alkanes due to increased stability of the product ions as a result of hydrogen bonding. The activation energies agree with the PM7 barriers for the C–C dissociations. Comparison of the simulation and experimental fragmentation ion yields shows the simulations predict double or triple cleavages of the backbone with Zn(II) retaining its binding sites, whereas the experiment exhibits single cleavages of the backbone accompanied by cleavage of two of the Zn(II) binding sites, resulting in b- and y-type ions." @default.
- W2963356773 created "2019-07-30" @default.
- W2963356773 creator A5029187708 @default.
- W2963356773 creator A5047231024 @default.
- W2963356773 creator A5069124714 @default.
- W2963356773 creator A5070961788 @default.
- W2963356773 creator A5077176183 @default.
- W2963356773 date "2019-07-20" @default.
- W2963356773 modified "2023-09-27" @default.
- W2963356773 title "Direct Dynamics Simulations of Fragmentation of a Zn(II)-2Cys-2His Oligopeptide. Comparison with Mass Spectrometry Collision-Induced Dissociation" @default.
- W2963356773 cites W1495926848 @default.
- W2963356773 cites W1518322454 @default.
- W2963356773 cites W1544421293 @default.
- W2963356773 cites W1936864585 @default.
- W2963356773 cites W1964352617 @default.
- W2963356773 cites W1964688871 @default.
- W2963356773 cites W1965069710 @default.
- W2963356773 cites W1965461251 @default.
- W2963356773 cites W1966182479 @default.
- W2963356773 cites W1970933353 @default.
- W2963356773 cites W1973449809 @default.
- W2963356773 cites W1976430809 @default.
- W2963356773 cites W1978298108 @default.
- W2963356773 cites W1980537371 @default.
- W2963356773 cites W1983708669 @default.
- W2963356773 cites W1984153633 @default.
- W2963356773 cites W1986078840 @default.
- W2963356773 cites W1987290135 @default.
- W2963356773 cites W1987399251 @default.
- W2963356773 cites W1988029463 @default.
- W2963356773 cites W1994322606 @default.
- W2963356773 cites W2000798961 @default.
- W2963356773 cites W2003267626 @default.
- W2963356773 cites W2006405286 @default.
- W2963356773 cites W2009027449 @default.
- W2963356773 cites W2011974256 @default.
- W2963356773 cites W2012188373 @default.
- W2963356773 cites W2012570733 @default.
- W2963356773 cites W2012950958 @default.
- W2963356773 cites W2013016426 @default.
- W2963356773 cites W2015516088 @default.
- W2963356773 cites W2018087728 @default.
- W2963356773 cites W2020638055 @default.
- W2963356773 cites W2025178360 @default.
- W2963356773 cites W2027057997 @default.
- W2963356773 cites W2029095221 @default.
- W2963356773 cites W2032084435 @default.
- W2963356773 cites W2032730785 @default.
- W2963356773 cites W2036894437 @default.
- W2963356773 cites W2038828584 @default.
- W2963356773 cites W2044237645 @default.
- W2963356773 cites W2045971310 @default.
- W2963356773 cites W2047746648 @default.
- W2963356773 cites W2048250688 @default.
- W2963356773 cites W2048967144 @default.
- W2963356773 cites W2050426766 @default.
- W2963356773 cites W2057820912 @default.
- W2963356773 cites W2063133760 @default.
- W2963356773 cites W2065104453 @default.
- W2963356773 cites W2065953129 @default.
- W2963356773 cites W2066106497 @default.
- W2963356773 cites W2068617439 @default.
- W2963356773 cites W2079036249 @default.
- W2963356773 cites W2088705038 @default.
- W2963356773 cites W2088914521 @default.
- W2963356773 cites W2089112267 @default.
- W2963356773 cites W2090289823 @default.
- W2963356773 cites W2092931852 @default.
- W2963356773 cites W2094822294 @default.
- W2963356773 cites W2097035920 @default.
- W2963356773 cites W2098053923 @default.
- W2963356773 cites W2102143088 @default.
- W2963356773 cites W2106301585 @default.
- W2963356773 cites W2119956272 @default.
- W2963356773 cites W2129237258 @default.
- W2963356773 cites W2136742648 @default.
- W2963356773 cites W2143198425 @default.
- W2963356773 cites W2143922730 @default.
- W2963356773 cites W2144884109 @default.
- W2963356773 cites W2145098687 @default.
- W2963356773 cites W2145144268 @default.
- W2963356773 cites W2153286742 @default.
- W2963356773 cites W2158381104 @default.
- W2963356773 cites W2162604922 @default.
- W2963356773 cites W2235718023 @default.
- W2963356773 cites W2314466358 @default.
- W2963356773 cites W2318463283 @default.
- W2963356773 cites W2321927826 @default.
- W2963356773 cites W2323178299 @default.
- W2963356773 cites W2335117233 @default.
- W2963356773 cites W2337212571 @default.
- W2963356773 cites W2344658806 @default.
- W2963356773 cites W2346417861 @default.
- W2963356773 cites W2346503219 @default.
- W2963356773 cites W2470022247 @default.
- W2963356773 cites W2479078242 @default.
- W2963356773 cites W2507153677 @default.
- W2963356773 cites W2520301867 @default.