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Pearson, John G., Le, Hongbiao, Sanders, Lori K., Godbout, Nathalie, Havlin, Robert H., Oldfield, Eric (1997) Predicting Chemical Shifts in Proteins:  Structure Refinement of Valine Residues by Usingab Initioand Empirical Geometry Optimizations†. Journal Of The American Chemical Society, 119 (49) 11941-11950 doi:10.1021/ja971461w

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Reference TypeJournal (article/letter/editorial)
TitlePredicting Chemical Shifts in Proteins:  Structure Refinement of Valine Residues by Usingab Initioand Empirical Geometry Optimizations†
JournalJournal Of The American Chemical Society
AuthorsPearson, John G.Author
Le, HongbiaoAuthor
Sanders, Lori K.Author
Godbout, NathalieAuthor
Havlin, Robert H.Author
Oldfield, EricAuthor
Year1997 (December)Volume119
Issue49
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja971461wSearch in ResearchGate
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Mindat Ref. ID1523022Long-form Identifiermindat:1:5:1523022:9
GUID0
Full ReferencePearson, John G., Le, Hongbiao, Sanders, Lori K., Godbout, Nathalie, Havlin, Robert H., Oldfield, Eric (1997) Predicting Chemical Shifts in Proteins:  Structure Refinement of Valine Residues by Usingab Initioand Empirical Geometry Optimizations†. Journal Of The American Chemical Society, 119 (49) 11941-11950 doi:10.1021/ja971461w
Plain TextPearson, John G., Le, Hongbiao, Sanders, Lori K., Godbout, Nathalie, Havlin, Robert H., Oldfield, Eric (1997) Predicting Chemical Shifts in Proteins:  Structure Refinement of Valine Residues by Usingab Initioand Empirical Geometry Optimizations†. Journal Of The American Chemical Society, 119 (49) 11941-11950 doi:10.1021/ja971461w
In(1997, December) Journal Of The American Chemical Society Vol. 119 (49) American Chemical Society (ACS)

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Godbout, Nathalie, Sanders, Lori K., Salzmann, Renzo, Havlin, Robert H., Wojdelski, Mark, Oldfield, Eric (1999) Solid-State NMR, Mössbauer, Crystallographic, and Density Functional Theory Investigation of Fe−O2and Fe−O2Analogue Metalloporphyrins and Metalloproteins†. Journal Of The American Chemical Society, 121 (16) 3829-3844 doi:10.1021/ja9832820
Havlin, Robert H., Le, Hongbiao, Laws, David D., deDios, Angel C., Oldfield, Eric (1997) Anab InitioQuantum Chemical Investigation of Carbon-13 NMR Shielding Tensors in Glycine, Alanine, Valine, Isoleucine, Serine, and Threonine:  Comparisons between Helical and Sheet Tensors, and the Effects of χ1on Shielding†. Journal Of The American Chemical Society, 119 (49) 11951-11958 doi:10.1021/ja971796d
Havlin, Robert H., Laws, David D., Bitter, Hans-Marcus L., Sanders, Lori K., Sun, Haihong, Grimley, Joshua S., Wemmer, David E., Pines, Alexander, Oldfield, Eric (2001) An Experimental and Theoretical Investigation of the Chemical Shielding Tensors of13Cαof Alanine, Valine, and Leucine Residues in Solid Peptides and in Proteins in Solution. Journal Of The American Chemical Society, 123 (42) 10362-10369 doi:10.1021/ja0115060
de Dios, Angel C., Pearson, John G., Oldfield, Eric (1993) Chemical shifts in proteins: an ab initio study of carbon-13 nuclear magnetic resonance chemical shielding in glycine, alanine, and valine residues. Journal Of The American Chemical Society, 115 (21) 9768-9773 doi:10.1021/ja00074a051
Godbout, Nathalie, Oldfield, Eric (1997) Density Functional Study of Cobalt-59 Nuclear Magnetic Resonance Chemical Shifts and Shielding Tensor Elements in Co(III) Complexes. Journal Of The American Chemical Society, 119 (34) 8065-8069 doi:10.1021/ja970981o
Le, Hong-biao, Pearson, John G., de Dios, Angel C., Oldfield, Eric (1995) Protein Structure Refinement and Prediction via NMR Chemical Shifts and Quantum Chemistry. Journal Of The American Chemical Society, 117 (13) 3800-3807 doi:10.1021/ja00118a016
McMahon, Michael T., deDios, Angel C., Godbout, Nathalie, Salzmann, Renzo, Laws, David D., Le, Hongbiao, Havlin, Robert H., Oldfield, Eric (1998) An Experimental and Quantum Chemical Investigation of CO Binding to Heme Proteins and Model Systems:  A Unified Model Based on13C,17O, and57Fe Nuclear Magnetic Resonance and57Fe Mössbauer and Infrared Spectroscopies. Journal Of The American Chemical Society, 120 (19) 4784-4797 doi:10.1021/ja973272j
Pearson, John G., Wang, Jin-Feng, Markley, John L., Le, Hong-biao, Oldfield, Eric (1995) Protein Structure Refinement Using Carbon-13 Nuclear Magnetic Resonance Spectroscopic Chemical Shifts and Quantum Chemistry. Journal Of The American Chemical Society, 117 (34) 8823-8829 doi:10.1021/ja00139a016
Godbout, Nathalie, Havlin, Robert, Salzmann, Renzo, Debrunner, Peter G., Oldfield, Eric (1998) Iron-57 NMR Chemical Shifts and Mössbauer Quadrupole Splittings in Metalloporphyrins, Ferrocytochromec, and Myoglobins:  A Density Functional Theory Investigation†. The Journal of Physical Chemistry A, 102 (13). 2342-2350 doi:10.1021/jp972542h
Salzmann, Renzo, McMahon, Michael T., Godbout, Nathalie, Sanders, Lori K., Wojdelski, Mark, Oldfield, Eric (1999) Solid-State NMR, Crystallographic and Density Functional Theory Investigation of Fe−CO and Fe−CO Analogue Metalloporphyrins and Metalloproteins†. Journal Of The American Chemical Society, 121 (16) 3818-3828 doi:10.1021/ja9832818
Zhang, Yong, Mao, Junhong, Godbout, Nathalie, Oldfield, Eric (2002) Mössbauer Quadrupole Splittings and Electronic Structure in Heme Proteins and Model Systems:  A Density Functional Theory Investigation. Journal Of The American Chemical Society, 124 (46) 13921-13930 doi:10.1021/ja020298o
 
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