A comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates

A comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates

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http://www.wikidata.org/entity/Q57242959
Role of Water Molecules in Structure and Energetics of Pseudomonas aeruginosa Lectin I Interacting with DisaccharidesDatabases of Conformations and NMR Structures of Glycan Determinants.Oligosaccharides display both rigidity and high flexibility in water as determined by 13C NMR relaxation and 1H,1H NOE spectroscopy: evidence of anti-phi and anti-psi torsions in the same glycosidic linkage.Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances.Carbohydrate force fieldsMolecular dynamics simulations of alpha2 --> 8-linked disialoside: conformational analysis and implications for binding to proteins.Enzymatic synthesis of complex glycosaminotrioses and study of their molecular recognition by hevein domains.POLYS 2.0: An open source software package for building three-dimensional structures of polysaccharides.Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation.Conformational studies of the O-specific polysaccharide of Shigella flexneri 5a and of four related synthetic pentasaccharide fragments using NMR and molecular modeling.Aldol additions of dihydroxyacetone phosphate to N-Cbz-amino aldehydes catalyzed by L-fuculose-1-phosphate aldolase in emulsion systems: inversion of stereoselectivity as a function of the acceptor aldehyde.Electronically excited states and photochemical reaction mechanisms of β-glucose.A conformational study of the trisaccharide beta-D-Glcp-(1-->2)[beta-D-Glcp-(1-->3)]alpha-D-Glcp-OMe by NMR NOESY and TROESY experiments, computer simulations, and X-ray crystal structure analysis.Exploring conformational energy landscape of glassy disaccharides by cross polarization magic angle spinning 13C NMR and numerical simulations. I. Methodological aspects.Molecular Modeling Study of the Carbohydrate Region of the Endotoxin from Burkholderia cenocepacia ET-12Comparison of docking methods for carbohydrate binding in calcium-dependent lectins and prediction of the carbohydrate binding mode to sea cucumber lectin CEL-IIIQM/MM distortion energies in di- and oligosaccharides complexed with proteins
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A comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates

Item
http://www.wikidata.org/entity/Q57242959
description
article
@en
im Dezember 1998 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 1998
@uk
name
A comparison and chemometric a ...... sets applied to carbohydrates
@en
A comparison and chemometric a ...... sets applied to carbohydrates
@nl
type
label
A comparison and chemometric a ...... sets applied to carbohydrates
@en
A comparison and chemometric a ...... sets applied to carbohydrates
@nl
prefLabel
A comparison and chemometric a ...... sets applied to carbohydrates
@en
A comparison and chemometric a ...... sets applied to carbohydrates
@nl
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P356
P1433
P1476
A comparison and chemometric a ...... sets applied to carbohydrates
@en
P2093
P304
P31
P356
10.1016/S0008-6215(98)00305-X
P433
P478
P50
P577