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- W2075953313 abstract "Practical aspects of the calculation of the proton transfer process in a model of the active site of the thiol protease papain are explored with basis sets of different sizes. Results from ab initio calculations with the STO-3G, 4-31G, 6-31G, 6-31G* basis set, and a 6-31G basis set augmented with polarization functions on the sulfur atom are compared for their performance in describing the proton transfer energy. The nature of the convergence of the calculated properties of the potential curve for proton transfer with the increase in basis set indicates the need for a split-valence basis set and for polarization functions on the sulfur in order to achieve an appropriate description of this system. Correlation corrections to the calculated energies are shown to contribute significantly to the characteristics of the proton transfer energy curve." @default.
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- W2075953313 date "1987-03-14" @default.
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- W2075953313 title "Practical considerations in calculations of the proton transfer in a model active site of papain" @default.
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- W2075953313 doi "https://doi.org/10.1002/qua.560320821" @default.
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