Macroconformations
2008; American Chemical Society; Linguagem: Inglês
10.1002/9783527627233.ch4
ISSN1520-5835
Autores Tópico(s)Polynomial and algebraic computation
ResumoChapter 4 Macroconformations Hans-Georg Elias, Hans-Georg EliasSearch for more papers by this author Hans-Georg Elias, Hans-Georg EliasSearch for more papers by this author Hans-Georg Elias, Hans-Georg EliasSearch for more papers by this author Book Author(s):Hans-Georg Elias, Hans-Georg EliasSearch for more papers by this author First published: 11 March 2008 https://doi.org/10.1002/9783527627233.ch4 AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShareShare a linkShare onEmailFacebookTwitterLinkedInRedditWechat Summary The shape of an isolated macromolecule is determined by its molecular conformation, i.e. macroconformation which in turn depends on the type, proportion, and sequence of microconformations within the molecule. Isolated macromolecules and their associations may exist not only as loose coils but also as compact physical structures that resemble Euclidean bodies such as spheres, ellipsoids or rods. Physical structures of molecules and their assemblies as well as their static and dynamic properties can be simulated mathematically by molecular or atomistic modeling. The simplest chemical structure of a macromolecule is that of a long chain of identically interconnected chain units. The main problem for cyclic macromolecules in good solvents is the scarcity of experimental data for well-characterized high-molecular weight cyclic macromolecules. In the good solvent toluene, branching parameters of 3-arm and 12-arm poly-(styrene) s follow the theory for unperturbed chains although the chains of the arms are supposedly perturbed. Bibliography of Force Fields AMBER (Assisted Model Building and Energy Refinement): P.Weiner, P.A.Kollman, J.Comput. Chem. 2 (1981) 287; S.J. Weiner, P.A. Kollman, D.A. Case, U.C. Singh, C. Ghio, G. Algona, S.Profeta Jr., P. Weiner, J.Am.Chem.Soc. 106 (1984) 765; S.J. Weiner, P.A. Kollman, D.T. Nguyen, D.A. 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