220 related articles for article (PubMed ID: 19799435)
1. AM1 parameters for the prediction of 1H and 13C NMR chemical shifts in proteins.
Williams DE; Peters MB; Wang B; Roitberg AE; Merz KM
J Phys Chem A; 2009 Oct; 113(43):11550-9. PubMed ID: 19799435
[TBL] [Abstract][Full Text] [Related]
2. MNDO parameters for the prediction of 19F NMR chemical shifts in biologically relevant compounds.
Williams DE; Peters MB; Wang B; Merz KM
J Phys Chem A; 2008 Sep; 112(37):8829-38. PubMed ID: 18722416
[TBL] [Abstract][Full Text] [Related]
3. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
He X; Wang B; Merz KM
J Phys Chem B; 2009 Jul; 113(30):10380-8. PubMed ID: 19575540
[TBL] [Abstract][Full Text] [Related]
4. Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts.
Barone G; Gomez-Paloma L; Duca D; Silvestri A; Riccio R; Bifulco G
Chemistry; 2002 Jul; 8(14):3233-9. PubMed ID: 12203353
[TBL] [Abstract][Full Text] [Related]
5. A multi-standard approach for GIAO (13)C NMR calculations.
Sarotti AM; Pellegrinet SC
J Org Chem; 2009 Oct; 74(19):7254-60. PubMed ID: 19725561
[TBL] [Abstract][Full Text] [Related]
6. A solid state 13C NMR, crystallographic, and quantum chemical investigation of chemical shifts and hydrogen bonding in histidine dipeptides.
Cheng F; Sun H; Zhang Y; Mukkamala D; Oldfield E
J Am Chem Soc; 2005 Sep; 127(36):12544-54. PubMed ID: 16144402
[TBL] [Abstract][Full Text] [Related]
7. DFT-GIAO 1H and 13C NMR prediction of chemical shifts for the configurational assignment of 6beta-hydroxyhyoscyamine diastereoisomers.
Muñoz MA; Joseph-Nathan P
Magn Reson Chem; 2009 Jul; 47(7):578-84. PubMed ID: 19373852
[TBL] [Abstract][Full Text] [Related]
8. A computationally feasible quantum chemical model for 13C NMR chemical shifts of PCB-derived carboxylic acids.
Kolehmainen E; Tuppurainen K; Lanina SA; Sievänen E; Laihia K; Boyarskiy VP; Nikiforov VA; Zhesko TE
Chemosphere; 2006 Jan; 62(3):368-74. PubMed ID: 15992857
[TBL] [Abstract][Full Text] [Related]
9. Computational studies of 13C NMR chemical shifts of saccharides.
Taubert S; Konschin H; Sundholm D
Phys Chem Chem Phys; 2005 Jul; 7(13):2561-9. PubMed ID: 16189565
[TBL] [Abstract][Full Text] [Related]
10. Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?
Elyashberg M; Blinov K; Smurnyy Y; Churanova T; Williams A
Magn Reson Chem; 2010 Mar; 48(3):219-29. PubMed ID: 20108257
[TBL] [Abstract][Full Text] [Related]
11. The prediction of (1)H chemical shifts in amines: a semiempirical and ab initio investigation.
Basso EA; Gauze GF; Abraham RJ
Magn Reson Chem; 2007 Sep; 45(9):749-57. PubMed ID: 17640030
[TBL] [Abstract][Full Text] [Related]
12. Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.
Cimino P; Gomez-Paloma L; Duca D; Riccio R; Bifulco G
Magn Reson Chem; 2004 Oct; 42 Spec no():S26-33. PubMed ID: 15366038
[TBL] [Abstract][Full Text] [Related]
13. Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts.
Barone G; Duca D; Silvestri A; Gomez-Paloma L; Riccio R; Bifulco G
Chemistry; 2002 Jul; 8(14):3240-5. PubMed ID: 12203354
[TBL] [Abstract][Full Text] [Related]
14. How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level.
Pankratyev EY; Tulyabaev AR; Khalilov LM
J Comput Chem; 2011 Jul; 32(9):1993-7. PubMed ID: 21469162
[TBL] [Abstract][Full Text] [Related]
15. 1H chemical shifts in NMR. Part 20--anisotropic and steric effects in halogen substituent chemical shifts (SCS), a modelling and ab initio investigation.
Abraham RJ; Mobli M; Smith RJ
Magn Reson Chem; 2004 May; 42(5):436-44. PubMed ID: 15095379
[TBL] [Abstract][Full Text] [Related]
16. Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes.
d'Antuono P; Botek E; Champagne B; Spassova M; Denkova P
J Chem Phys; 2006 Oct; 125(14):144309. PubMed ID: 17042592
[TBL] [Abstract][Full Text] [Related]
17. Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Standara S; Malináková K; Marek R; Marek J; Hocek M; Vaara J; Straka M
Phys Chem Chem Phys; 2010 May; 12(19):5126-39. PubMed ID: 20445915
[TBL] [Abstract][Full Text] [Related]
18. An ab initio quantum chemical investigation of 43Ca NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins.
Wong A; Laurencin D; Wu G; Dupree R; Smith ME
J Phys Chem A; 2008 Oct; 112(40):9807-13. PubMed ID: 18774784
[TBL] [Abstract][Full Text] [Related]
19. A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).
d'Antuono P; Botek E; Champagne B; Wieme J; Reyniers MF; Marin GB; Adriaensens PJ; Gelan JM
J Phys Chem B; 2008 Nov; 112(47):14804-18. PubMed ID: 18975894
[TBL] [Abstract][Full Text] [Related]
20. 1H chemical shifts in NMR. Part 21--prediction of the 1H chemical shifts of molecules containing the ester group: a modelling and ab initio investigation.
Abraham RJ; Bardsley B; Mobli M; Smith RJ
Magn Reson Chem; 2005 Jan; 43(1):3-15. PubMed ID: 15390026
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]