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- W2117518744 endingPage "504" @default.
- W2117518744 startingPage "486" @default.
- W2117518744 abstract "A semiempirical AM1/d Hamiltonian is developed to model phosphoryl transfer reactions catalyzed by enzymes and ribozymes for use in linear-scaling calculations and combined quantum mechanical/molecular mechanical simulations. The model, designated AM1/d-PhoT, is parametrized for H, O, and P atoms to reproduce high-level density-functional results from a recently constructed database of quantum calculations for RNA catalysis ( http://theory.chem.umn.edu/Database/QCRNA ), including geometries and relative energies of minima, transition states and reactive intermediates, dipole moments, proton affinities, and other relevant properties. The model is tested in the gas phase and in solution using a QM/MM potential. The results indicate that the method provides significantly higher accuracy than MNDO/d, AM1, and PM3 methods and, for the transphosphorylation reactions, is in close agreement with the density-functional calculations at the B3LYP/6-311++G(3df,2p) level with a reduction in computational cost of 3-4 orders of magnitude. The model is expected to have considerable impact on the application of semiempirical QM/MM methods to transphosphorylation reactions in solution, enzymes, and ribozymes and to ultimately facilitate the design of improved next-generation multiscale quantum models." @default.
- W2117518744 created "2016-06-24" @default.
- W2117518744 creator A5022993160 @default.
- W2117518744 creator A5036789652 @default.
- W2117518744 creator A5051728653 @default.
- W2117518744 creator A5076436548 @default.
- W2117518744 date "2007-02-09" @default.
- W2117518744 modified "2023-10-18" @default.
- W2117518744 title "Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms" @default.
- W2117518744 cites W1502677500 @default.
- W2117518744 cites W1963737263 @default.
- W2117518744 cites W1967227876 @default.
- W2117518744 cites W1971756816 @default.
- W2117518744 cites W1972245594 @default.
- W2117518744 cites W1976499671 @default.
- W2117518744 cites W1978389347 @default.
- W2117518744 cites W1978840198 @default.
- W2117518744 cites W1981872991 @default.
- W2117518744 cites W1982144407 @default.
- W2117518744 cites W1985023196 @default.
- W2117518744 cites W1988443677 @default.
- W2117518744 cites W1993088797 @default.
- W2117518744 cites W1993177346 @default.
- W2117518744 cites W1994372519 @default.
- W2117518744 cites W1994762336 @default.
- W2117518744 cites W1995794402 @default.
- W2117518744 cites W1997424362 @default.
- W2117518744 cites W1998870918 @default.
- W2117518744 cites W1999607022 @default.
- W2117518744 cites W2003516223 @default.
- W2117518744 cites W2003646638 @default.
- W2117518744 cites W2004303971 @default.
- W2117518744 cites W2006466448 @default.
- W2117518744 cites W2006930438 @default.
- W2117518744 cites W2011017628 @default.
- W2117518744 cites W2012346478 @default.
- W2117518744 cites W2015293171 @default.
- W2117518744 cites W2018929649 @default.
- W2117518744 cites W2020395674 @default.
- W2117518744 cites W2021767684 @default.
- W2117518744 cites W2023219314 @default.
- W2117518744 cites W2025014774 @default.
- W2117518744 cites W2027815611 @default.
- W2117518744 cites W2029132897 @default.
- W2117518744 cites W2033614107 @default.
- W2117518744 cites W2035460129 @default.
- W2117518744 cites W2039167967 @default.
- W2117518744 cites W2044039308 @default.
- W2117518744 cites W2044355358 @default.
- W2117518744 cites W2044654702 @default.
- W2117518744 cites W2046051298 @default.
- W2117518744 cites W2046293961 @default.
- W2117518744 cites W2048849718 @default.
- W2117518744 cites W2055210514 @default.
- W2117518744 cites W2062745494 @default.
- W2117518744 cites W2063020900 @default.
- W2117518744 cites W2064761203 @default.
- W2117518744 cites W2064810205 @default.
- W2117518744 cites W2065096041 @default.
- W2117518744 cites W2065675602 @default.
- W2117518744 cites W2067174909 @default.
- W2117518744 cites W2067238665 @default.
- W2117518744 cites W2067879969 @default.
- W2117518744 cites W2069348762 @default.
- W2117518744 cites W2069444599 @default.
- W2117518744 cites W2071646011 @default.
- W2117518744 cites W2071765186 @default.
- W2117518744 cites W2074616266 @default.
- W2117518744 cites W2085771284 @default.
- W2117518744 cites W2086481419 @default.
- W2117518744 cites W2086505034 @default.
- W2117518744 cites W2086957099 @default.
- W2117518744 cites W2088659205 @default.
- W2117518744 cites W2088677737 @default.
- W2117518744 cites W2096921126 @default.
- W2117518744 cites W2099490136 @default.
- W2117518744 cites W2106140689 @default.
- W2117518744 cites W2113179249 @default.
- W2117518744 cites W2119511850 @default.
- W2117518744 cites W2120444403 @default.
- W2117518744 cites W2121676556 @default.
- W2117518744 cites W2126908783 @default.
- W2117518744 cites W2136913776 @default.
- W2117518744 cites W2137510851 @default.
- W2117518744 cites W2138876112 @default.
- W2117518744 cites W2143839524 @default.
- W2117518744 cites W2163151016 @default.
- W2117518744 cites W2163691382 @default.
- W2117518744 cites W2950635570 @default.
- W2117518744 cites W2951138400 @default.
- W2117518744 cites W2951291033 @default.
- W2117518744 cites W2951608361 @default.
- W2117518744 cites W4235484188 @default.
- W2117518744 cites W4244164891 @default.
- W2117518744 cites W4246186788 @default.
- W2117518744 cites W4254221505 @default.
- W2117518744 cites W4256319169 @default.
- W2117518744 doi "https://doi.org/10.1021/ct6002466" @default.