Download Computer Modeling of Carbohydrate Molecules by Alfred D. French and John W. Brady (Eds.) PDF

By Alfred D. French and John W. Brady (Eds.)

content material: computing device modeling of carbohydrates : an creation / Alfred D. French and J.W. Brady --
Experimental and theoretical bases for exact modeling : an experimentalist seems to be at modeling / G.A. Jeffrey --
"Modified overlook of diatomic overlap"-type semiempirical tools / Kenneth M. Dieter and James J.P. Stewart --
sensible conformational modeling of carbohydrates : functions and boundaries within the context of carbohydrate-high polymers / David A. Brant and Marie D. Christ --
Molecular dynamics simulations of carbohydrates and their solvation / L.J. Madsen, S.N. Ha, V.H. Tran, and J.W. Brady --
Ab initio molecular orbital calculations on carbohydrates : conformational homes of deoxygenated furanose sugars / Eugenia C. Garrett and Anthony S. Serianni --
Modeling of glucopyranose : the versatile monomer of amylose / Alfred D. French, R.S. Rowland, and Norman L. Allinger --
Molecular modeling of acyclic carbohydrate derivatives N, N'-dimethyl- and N, N'-dihexylxylaramide : version compounds for man made poly(hexamethylenexylaramide) / L. Chen, B. Haraden, R.W. Kane, D.E. Kiely, and R.S. Rowland --
Solvent results on conformation of carbohydrates : molecular dynamics simulation of sorbitol, mannitol, and methoxytetrahydropyran / J. Raul Grigera --
Oligosaccharides in resolution : conformational research by means of NMR spectroscopy and calculation / Igor Tvaroška, Tibor Kožár, and Miloš Hricovíni --
Optimized strength strength capabilities in conformational research of saccharides / Kjeld Rasmussen and Jesper Fabricius --
Conformational research of a disaccharide (cellobiose) with the molecular mechanics software (MM2) / Alfred D. French, V.H. Tran, and Serge Pérez --
Conformational flexibility of sucrose : static and dynamical modeling / V.H. Tran and J.W. Brady --
Molecular modeling reviews on unbranched complicated carbohydrates : program to a linkage sector fragment from connective tissue proteoglycans / N. Rama Krishna, Bo-Young Choe, and Stephen C. Harvey --
Molecular mechanics NMR pseudoenergy protocol to figure out answer conformation of complicated oligosaccharides / J. Neel Scarsdale, Preetha Ram, James H. Prestegard, and Robert ok. Yu --
Conformational research of oligosaccharides : reconciliation of concept with scan / J.P. Carver, D. Mandel, S.W. Michnick, A. Imberty, and J.W. Brady --
Modeling of interactions of polysaccharide chains : software to crystalline polymorphism of starch granules / Serge Pérez, A. Imberty, and Raymond P. Scaringe --
a brand new new release of gel-forming polysaccharides : an X-ray examine / R. Chandrasekaran and V.G. Thailambal --
Polysaccharide constructions : X-ray fiber diffraction experiences / R.P. Millane --
Molecular mechanics and the constitution of iduronate-containing carbohydrates / M. Ragazzi, A. Provasoli, and D.R. Ferro --
Modeling in crystal constitution research of polysaccharides / A. Sarko, C.-H. Chen, B.J. Hardy, and F. Tanaka --
computing device simulation of protein-carbohydrate complexes : software to concanavalin A and L-arabinose-binding protein / V.S.R. Rao, B.V.S. Reddy, C. Mukhopadhyay, and M. Biswas --
Lysozyme hydrolysis of [beta]-glycosides : a consensus among binding interactions and mechanism / Carol Beth put up, Christopher M. Dobson, and Martin Karplus.

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J. 1987, 15, 211-24. 43. Wilcox, G. ; Quiocho, F. ; Harvey, S. ; Maggiora, G. ; McCammon, J. A. J. Computer-Aided Molecular Design 1987, 1, 271-81. 44. Jeffrey, G. A. Landolt-Bornstein. New Series. Group VII, Vol. ; Springer-Verlag: Berlin, 1989; Sect. 7, pp. 277-348. 45. Jeffrey, G. ; Mitra, J. , Sect. Β 1983, 39, 469-80. 46. Saenger, W. Nature 1979, 279, 343-4. 47. Koehler, J. Ε. ; van Gunsteren, W. F. J. Biomolec. Struct. & Dnyamics 1988, 1, 181-198. 48. ; Finney, J. Nature 1986, 322, 717-20.

For the slow, conformationally most significant, glycosidic and exocyclic bond rotations of the carbohydrate it is apparent that averaging of solvent motions can occur easily on the time scale of these torsions. It is more difficult, however, to know how much important conformational detail is submerged by the averaging process. Obviously, whether a molecular mechanics potential U({qint}) in the form of eqn. (6) is appropriately labeled a "vacuum" potential will depend on how the parameters governing the terms of the function are established.

Hfe- 199 Figure 2. Schematic diagram of the hydrogen-bond structure in the crystal structure of gentiobiose (GENTOS01: REFCODE in Cambridge Crystallographic Data Base). The arrows indicate infinite chains. Distances are Η—Ο in Â, angles are O-H—Ο in degrees. 97 Â. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1990. 87 •182 166Η Figure 3. Schematic diagram of the hydrogen-bond structure of β-maltose monohydrate (MALTOS11). The arrrows indicate infinite chains. Distances and angles are from the neutron diffraction analysis.

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