MODELING OH..O HYDROGEN-BONDS IN CARBOHYDRATES

被引:10
作者
JEFFREY, GA
机构
[1] Department of Crystallography, University of Pittsburgh, Pittsburgh
关键词
D O I
10.1016/0022-2860(90)80131-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Hydrogen-bonding is particularly significant in the molecular modelling of the molecules of glycobiology because of the large number of OH⋯O functional groups for each carbohydrate monomer in these oligo- and macromolecules. This requires appropriate parameterization of the electrostatic interactions, which is considered to be the least well-developed component of molecular mechanics and dynamics formulations. Oligo- and polysaccharides are more difficult to model, in this respect, than oligo- and polypeptides and nucleotides because of the orientational freedom of the hydroxyl groups. The extension of present methods to carbohydrates is discussed. © 1990.
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收藏
页码:75 / 79
页数:5
相关论文
共 23 条
[11]   THE APPLICATION OF MOLECULAR MECHANICS TO THE STRUCTURES OF CARBOHYDRATES [J].
JEFFREY, GA ;
TAYLOR, R .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1980, 1 (01) :99-109
[12]  
JEFFREY GA, IN PRESS ACTA CRYSTA
[13]  
KENNEDY JF, 1988, CHEM CARBOHYDRATES
[14]   INFLUENCE OF HYDROGEN-BONDS ON MOLECULAR-CONFORMATION - MOLECULAR-MECHANICS CALCULATIONS ON ALPHA-D-GLUCOSE [J].
KROONBATENBURG, LMJ ;
KANTERS, JA .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1983, 39 (DEC) :749-754
[15]  
KROONBATENBURG LMJ, 1983, J MOL STRUC-THEOCHEM, V105, P417
[16]   CONSISTENT FORCE-FIELD STUDIES OF INTER-MOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS .1. CARBOXYLIC-ACIDS, AMIDES, AND THE C=O...H- HYDROGEN-BONDS [J].
LIFSON, S ;
HAGLER, AT ;
DAUBER, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) :5111-5121
[17]   MONTE-CARLO STUDIES ON WATER IN THE DCPG/PROFLAVIN CRYSTAL HYDRATE [J].
MEZEI, M ;
BEVERIDGE, DL ;
BERMAN, HM ;
GOODFELLOW, JM ;
FINNEY, JL ;
NEIDLE, S .
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 1983, 1 (01) :287-297
[18]  
Minicozzi W. P., 1970, Journal of Computational Physics, V6, P95, DOI 10.1016/0021-9991(70)90006-9
[19]   REPULSIVE REGULARITIES OF WATER-STRUCTURE IN ICES AND CRYSTALLINE HYDRATES [J].
SAVAGE, HFJ ;
FINNEY, JL .
NATURE, 1986, 322 (6081) :717-720
[20]   ENERGIES OF MOLECULAR-INTERACTIONS FROM BRAGG-DIFFRACTION DATA [J].
SPACKMAN, MA ;
WEBER, HP ;
CRAVEN, BM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (03) :775-782