Quantum Chemical Calculations on Structural Models of the Catalytic Site of Chymotrypsin: Comparison of Calculated Results with Experimental Data from NMR Spectroscopy.

Authors :: Westler, William M.
Weinhold, Frank
Markley, John L.
Source :: Journal of the American Chemical Society. 12/4/2002, Vol. 124 Issue 48, p14373. 9p. 2 Diagrams, 2 Charts, 10 Graphs.
Publication Year :: 2002
Abstract: Reports on the quantum chemical calculations on structural models of the catalytic site of chymotrypsin. Validation and calibration of calculated chemical shifts; Calculation of chemical and isotope shifts for molecules with short, strong hydrogen bonds; Potential energy curves for proton transfer.

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