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- W2168700325 abstract "The conversion of phosphoenolpyruvate (PEP) to phosphonopyruvate (P-pyr) is catalyzed by PEP mutase via a dissociative mechanism. In this work, we investigate the uncatalyzed reaction using ab initio methods, density functional theory, and the semiempirical MNDO/d method. Comparisons of geometries and relative energies of stationary points (minima and transition states) with density functional results indicate that the semiempirical method is reasonably accurate. Solvent effects are examined using implicit solvent models, including the recently extended smooth conductor-like screening model. Due to the large negative charge carried by the system, solvation is found to drastically alter the location and energy of stationary points along the dissociative reaction pathways. The influence of substituting a nonbridging phosphoryl oxygen by sulfur (thio effects) was also investigated. Implications of these results for the enzymatic reaction are discussed." @default.
- W2168700325 created "2016-06-24" @default.
- W2168700325 creator A5003065832 @default.
- W2168700325 creator A5038375764 @default.
- W2168700325 creator A5058035654 @default.
- W2168700325 creator A5076436548 @default.
- W2168700325 date "2005-06-22" @default.
- W2168700325 modified "2023-09-25" @default.
- W2168700325 title "Theoretical Studies of Dissociative Phosphoryl Transfer in Interconversion of Phosphoenolpyruvate to Phosphonopyruvate: Solvent Effects, Thio Effects, and Implications for Enzymatic Reactions" @default.
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- W2168700325 doi "https://doi.org/10.1021/jp051042i" @default.
- W2168700325 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16852731" @default.
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