Review on DFT and ab initio calculations of scalar coupling constants

被引：71

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2003年 / 4卷 / 03期

关键词：

coupling constants; supermolecules; hydrogen bonds; van der Waals complexes;

D O I：

10.3390/i4030064

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The present review summarizes the information available on the ab initio calculations of spin-spin nuclear coupling constants through hydrogen bonds or in van der Waals complexes. It also reports the sources of experimental data on (nh)J(XY) scalar couplings.

引用

收藏

页码：64 / 92

页数：29

相关论文

共 118 条

[61] Direct detection of a histidine-histidine side chain hydrogen bond important for folding of apomyoglobin [J].

Hennig, M ;

Geierstanger, BH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (22) :5123-5126

[62] Developing model systems for the NMR study of substituent effects on the N-H•••N hydrogen bond in duplex DNA [J].

Ishikawa, R ;

Kojima, C ;

Ono, A ;

Kainosho, M .

MAGNETIC RESONANCE IN CHEMISTRY, 2001, 39 (SPEC. ISS.) :S159-S165

[63] Observation of the closing of individual hydrogen bonds during TFE-induced helix formation in a peptide [J].

Jaravine, VA ;

Alexandrescu, AT ;

Grzesiek, S .

PROTEIN SCIENCE, 2001, 10 (05) :943-950

[64] A dimeric DNA interface stabilized by stacked A•(G•G•G•G)•A hexads and coordinated monovalent cations [J].

Kettani, A ;

Gorin, A ;

Majumdar, A ;

Hermann, T ;

Skripkin, E ;

Zhao, H ;

Jones, R ;

Patel, DJ .

JOURNAL OF MOLECULAR BIOLOGY, 2000, 297 (03) :627-644

[65]

Koch W., 2001, CHEM GUIDE DENSITY F

[66] Studies of physicochemical properties of N-H•••N hydrogen bonds in DNA, using selective 15N-labeling and direct 15N 1D NMR [J].

Kojima, C ;

Ono, A ;

Kainosho, M .

JOURNAL OF BIOMOLECULAR NMR, 2000, 18 (03) :269-277

[67] Synthesis of asialo GM1.: New insights in the application of sulfonamidoglycosylation in oligosaccharide assembly:: Subtle proximity effects in the stereochemical governance of glycosidation [J].

Kwon, O ;

Danishefsky, SJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (07) :1588-1599

[68] IMINOPHOSPHORANE-SUBSTITUTED PROTON SPONGES .4. COMPARISON OF X-RAY MOLECULAR-STRUCTURES WITH SOLUTION PROPERTIES (PKA, H-1 AND C-13 NMR-SPECTROSCOPY) [J].

LAYNEZ, J ;

MENENDEZ, M ;

VELASCO, JLS ;

LLAMASSAIZ, AL ;

FOCESFOCES, C ;

ELGUERO, J ;

MOLINA, P ;

ALAJARIN, M ;

VIDAL, A .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1993, (04) :709-713

[69]

LEBANOWSKI A, 1991, DENSITY FUNCTIONAL M

[70] Pressure alters electronic orbital overlap in hydrogen bonds [J].

Li, H ;

Yamada, H ;

Akasaka, K ;

Gronenborn, AM .

JOURNAL OF BIOMOLECULAR NMR, 2000, 18 (03) :207-216

← 2 3 4 5 6 7 8 9 10 11 →