Literature DB >> 12765776

The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides.

G Vergoten1, I Mazur, P Lagant, J C Michalski, J P Zanetta.   

Abstract

The SPASIBA force field has been applied to the determination of the structure and dynamical properties of various disaccharides. It has been shown that the experimental properties (structure, dipole moment, conformational relative energies) are satisfactorily predicted. The anomeric and exo-anomeric effects are confidently reproduced without specific terms for the alpha and beta anomers and the type of glycosidic linkages.

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Year:  2003        PMID： 12765776     DOI： 10.1016/s0300-9084(03)00052-x

Source DB:  PubMed          Journal:  Biochimie        ISSN： 0300-9084            Impact factor:   4.079


  10 in total

1.  CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses.

Authors:  Olgun Guvench; Elizabeth R Hatcher; Richard M Venable; Richard W Pastor; Alexander D Mackerell
Journal:  J Chem Theory Comput       Date:  2009-08-20       Impact factor: 6.006

2.  Thymidylate synthase O-GlcNAcylation: a molecular mechanism of 5-FU sensitization in colorectal cancer.

Authors:  Ninon Very; Stéphan Hardivillé; Amélie Decourcelle; Julien Thévenet; Madjid Djouina; Adeline Page; Gérard Vergoten; Céline Schulz; Julie Kerr-Conte; Tony Lefebvre; Vanessa Dehennaut; Ikram El Yazidi-Belkoura
Journal:  Oncogene       Date:  2021-11-29       Impact factor: 9.867

3.  CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses.

Authors:  Asaminew H Aytenfisu; Mingjun Yang; Alexander D MacKerell
Journal:  J Chem Theory Comput       Date:  2018-05-04       Impact factor: 6.006

4.  Molecular docking of heparin oligosaccharides with Hep-II heparin-binding domain of fibronectin reveals an interplay between the different positions of sulfate groups.

Authors:  Mathieu Carpentier; Agnès Denys; Fabrice Allain; Gérard Vergoten
Journal:  Glycoconj J       Date:  2013-11-19       Impact factor: 2.916

5.  In silico analysis of the antidiabetic terpenoid acankoreagenin binding to PPARγ.

Authors:  Gérard Vergoten; Christian Bailly
Journal:  In Silico Pharmacol       Date:  2021-04-15

6.  Interaction of obtusilactone B and related butanolide lactones with the barrier-to-autointegration factor 1 (BAF1). A computational study.

Authors:  Christian Bailly; Gérard Vergoten
Journal:  Curr Res Pharmacol Drug Discov       Date:  2021-09-22

7.  Mapping the interaction site and effect of the Siglec-9 inflammatory biomarker on human primary amine oxidase.

Authors:  Leonor Lopes de Carvalho; Heli Elovaara; Jerôme de Ruyck; Gerard Vergoten; Sirpa Jalkanen; Gabriela Guédez; Tiina A Salminen
Journal:  Sci Rep       Date:  2018-02-01       Impact factor: 4.379

8.  Sites for Dynamic Protein-Carbohydrate Interactions of O- and C-Linked Mannosides on the E. coli FimH Adhesin.

Authors:  Mohamed Touaibia; Eva-Maria Krammer; Tze C Shiao; Nao Yamakawa; Qingan Wang; Anja Glinschert; Alex Papadopoulos; Leila Mousavifar; Emmanuel Maes; Stefan Oscarson; Gerard Vergoten; Marc F Lensink; René Roy; Julie Bouckaert
Journal:  Molecules       Date:  2017-07-03       Impact factor: 4.411

9.  Comparative Study of Aryl O-, C-, and S-Mannopyranosides as Potential Adhesion Inhibitors toward Uropathogenic E. coli FimH.

Authors:  Leila Mousavifar; Gérard Vergoten; Guillaume Charron; René Roy
Journal:  Molecules       Date:  2019-10-02       Impact factor: 4.411

Review 10.  Mechanistic insights into dimethyl cardamonin-mediated pharmacological effects: A double control of the AMPK-HMGB1 signaling axis.

Authors:  Christian Bailly; Gérard Vergoten
Journal:  Life Sci       Date:  2020-10-18       Impact factor: 5.037
  10 in total

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