caa a22 4500 378866389 CHVBK 20180305123358.0 cr unu---uuuuu 161128e20030101xx s 000 0 eng 10.1351/pac200375020359 doi (NATIONALLICENCE)gruyter-10.1351/pac200375020359 Structural flexibility of hyaluronan oligomers as probed by molecular modelling [Elektronische Daten] [A. Tafi, Fabrizio Manetti, Federico Corelli, Stefano Alcaro, Maurizio Botta] In the last few years, molecular modeling studies have been published that are devoted to a better understanding of the structural flexibility of hyaluronan (HA). Further conformational investigations, however, are needed on this polysaccharide, such as the application of statistical methods to perform enhanced one-step conformational analyses of its subunits. Moreover, the adjustment of assisted model building and energy refinement (AMBER) force field could provide the appropriate computational tool to study the interactions of HA and its derivatives with proteins. The present paper reports a combined Monte Carlo (MC) and molecular dynamics (MD) approach applied to the conformational study of HA, using an adjusted version of AMBER force field and the generalized Born solvent-accessible surface area (GB/SA) continuum solvation model. The MC approach turned out to be extremely effective to outline a conformational survey of the disaccharides constituting HA. Complete sets of conformations of the monomers were provided for the first time, some of which had never been predicted. MD technique, integrating the MC results, correctly reproduced the unusual stiffness of HA and predicted the existence of a minor skew-boat conformation of the β-d-glucuronic moiety. The computational approach, as a whole, improved the comprehension of the dynamic behavior of HA and offered a clear causal explanation of the relative dynamics of the glycosidic linkages. © 2013 Walter de Gruyter GmbH, Berlin/Boston Tafi A. Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut Manetti Fabrizio Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut Corelli Federico Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut Alcaro Stefano Dipartimento di Scienze Farmacobiologiche, Università di Catanzaro "Magna Græcia”, Complesso Ninì Barbieri, I-88021 Roccelletta di Borgia (CZ), Italy aut Botta Maurizio Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut Pure and Applied Chemistry De Gruyter 75/2-3(2003-01-01), 359-366 0033-4545 75:2-3<359 2003 75 pac https://doi.org/10.1351/pac200375020359 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1351/pac200375020359 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tafi A. Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut NATIONALLICENCE 700 1- Manetti Fabrizio Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut NATIONALLICENCE 700 1- Corelli Federico Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut NATIONALLICENCE 700 1- Alcaro Stefano Dipartimento di Scienze Farmacobiologiche, Università di Catanzaro "Magna Græcia”, Complesso Ninì Barbieri, I-88021 Roccelletta di Borgia (CZ), Italy aut NATIONALLICENCE 700 1- Botta Maurizio Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Via Aldo Moro, I-53100 Siena, Italy aut NATIONALLICENCE 773 0- Pure and Applied Chemistry De Gruyter 75/2-3(2003-01-01), 359-366 0033-4545 75:2-3<359 2003 75 pac CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter