Density Functional Calculations of Proton Chemical Shifts in Model Peptides
- 17 December 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 119 (50) , 12262-12273
- https://doi.org/10.1021/ja9721430
Abstract
No abstract availableKeywords
This publication has 37 references indexed in Scilit:
- MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4Molecular Physics, 1996
- Solution Structure of Carbonmonoxy Myoglobin Determined from Nuclear Magnetic Resonance Distance and Chemical Shift ConstraintsJournal of Molecular Biology, 1994
- Relationship between nuclear magnetic resonance chemical shift and protein secondary structureJournal of Molecular Biology, 1991
- Intermolecular and intramolecular effects on the 1H and 13C shielding in some gaseous hydrocarbons at various temperatures—experimental resultsMagnetic Resonance in Chemistry, 1991
- Empirical correlation between protein backbone conformation and C.alpha. and C.beta. 13C nuclear magnetic resonance chemical shiftsJournal of the American Chemical Society, 1991
- Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculationsJournal of the American Chemical Society, 1990
- Interpretation of the solvent effect on the screening constant of Xe‐129Magnetic Resonance in Chemistry, 1989
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- The protein data bank: A computer-based archival file for macromolecular structuresJournal of Molecular Biology, 1977
- Molecular zeeman effect in formamide and the .alpha.-proton chemical shift in poly(L-alanine)Journal of the American Chemical Society, 1972