molecular modeling of carbohydrates

["Boyd" <boyd[ AT ]chem.iupui.edu>]

Dear Computational Chemists,
 I would like to bring attention to the latest issue of the
 Journal of Molecular Graphics and Modelling.  This special issue
 (Vol. 18, No. 2) features recent advances in modelling carbohydrates.
 The following articles were organized by Prof. J. Raul Grigera,
 Guest Editor.
 Constructing and evaluating energy surfaces of crystalline disaccharides.
 	Alfred D. French, Anne-Marie Kelterer, Glenn P. Johnson,
 	Michael K. Dowd, and Christopher J. Cramer
 Single-coordinate-driving method in molecular docking.  Application to
 modeling of guest inclusion in cyclodextrin.
 	Jaroslav K., Martin Ludin, Serge Perez, and Anne Imberty
 Hydration of T-antigen Gal-beta(1-3)GalNAc and the isomer Gal-beta(1-3)GlcNAc
 by molecular dynamics simulations.
 	Ernesto R. Caffarena and Paulo M. Bisch
 Glycosylation of prions and its effect in protein conformation relevant to
 amino acid mutations.
 	Nicky K. C. Wong, D. V. Renouf, S. Lehmann, and E. F. Hounsell
 Studies on the solution conformation and dynamics of the polysaccharide from
 sinorhizobium fredii hh103 and its monosaccharide repeating unit.
 	Miguel A. Rodriguez-Carvajal, Manuel Bernabe, Jose L. Espartero,
 	Pilar Tejero-Mateo, Antonio Gil-Serrano, and Jesus Jimenez-Barbero
 Diffusion of water molecules in crystalline 9-cyclodextrin hydrates.
 	K. Braesicke, T. Steiner, W. Saenger and Ernst Walter Knapp
 Investigation on the mobility of the glycosidic linkage in sucrose through the
 study of the phase space structure of a two-degrees of freedom model.
 	G. Longhi, M. Malandrino, and Sergio Abbate
 Online versions of these articles are at www.chemweb.com.
 The News and Views section of this issue includes contributions from David
 Goodsell, Bruce Gaber, Ken Lind, Gustavo Arteca, Jurgen Bajorath, Rebecca
 Rone, Leo Caves, and Klaus Schulten.
 Thanks, Don
 Donald B. Boyd, Ph.D.
 Editor, Journal of Molecular Graphics and Modelling
 	(publication of the ACS COMP division and MGMS)
 	http://chem.iupui.edu/~boyd/jmgm.html
 Department of Chemistry
 Indiana University-Purdue University at Indianapolis
 402 North Blackford Street
 Indianapolis, Indiana 46202-3274, U.S.A.
 Telephone 317-274-6891, FAX 317-274-4701
 E-mail boyd[ AT ]chem.iupui.edu