The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases
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Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelSCombined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational CoordinateThe reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approachStructural analysis and insights into the glycon specificity of the rice GH1 Os7BGlu26 β-D-mannosidaseContribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-MannanaseInvestigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular DynamicsMultiple functions of aromatic-carbohydrate interactions in a processive cellulase examined with molecular simulationTopological obstructions in the way of data-driven collective variables.Conformational Plasticity in Glycomimetics: Fluorocarbamethyl-L-idopyranosides Mimic the Intrinsic Dynamic Behaviour of Natural Idose Rings.Simulation of Raman optical activity of multi-component monosaccharide samples.Bioinformatics and molecular modeling in glycobiology.QM/MM molecular dynamics study of the galactopyranose → galactofuranose reaction catalysed by Trypanosoma cruzi UDP-galactopyranose mutase.Solvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarization.Computational glycoscience: characterizing the spatial and temporal properties of glycans and glycan-protein complexes.Production of chitooligosaccharides and their potential applications in medicineCarbohydrate-protein interactions: a 3D view by NMR.Dissecting conformational contributions to glycosidase catalysis and inhibition.Pyranose ring conformations in mono- and oligosaccharides: a combined MD and DFT approach.String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.Charting molecular free-energy landscapes with an atlas of collective variables.Conformational sampling of oligosaccharides using Hamiltonian replica exchange with two-dimensional dihedral biasing potentials and the weighted histogram analysis method (WHAM).Strategies for carbohydrate model building, refinement and validation.Determination of substrate binding energies in individual subsites of a family 18 chitinase.Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation.Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidase.On the calculation of puckering free energy surfaces.Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases.Assigning kinetic 3D-signatures to glycocodes.Molecular mechanism of a hotdog-fold acyl-CoA thioesterase.In silico insights into the solvation characteristics of the ionic liquid 1-methyltriethoxy-3-ethylimidazolium acetate for cellulosic biomass.Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap.On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A.The impact of active site protonation on substrate ring conformation in Melanocarpus albomyces cellobiohydrolase Cel7B.Elucidating the conformational energetics of glucose and cellobiose in ionic liquids.Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers.The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases.Revealing pyrolysis chemistry for biofuels production: Conversion of cellulose to furans and small oxygenatesConnecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clustersSolvents effects on the mechanism of cellulose hydrolysis: A QM/MM study
P2860
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P2860
The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases
description
2007 nî lūn-bûn
@nan
2007 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
The conformational free energy ...... n in beta-glucoside hydrolases
@ast
The conformational free energy ...... n in beta-glucoside hydrolases
@en
The conformational free energy ...... n in beta-glucoside hydrolases
@nl
type
label
The conformational free energy ...... n in beta-glucoside hydrolases
@ast
The conformational free energy ...... n in beta-glucoside hydrolases
@en
The conformational free energy ...... n in beta-glucoside hydrolases
@nl
altLabel
The Conformational Free Energy ...... tion in β-Glucoside Hydrolases
@en
prefLabel
The conformational free energy ...... n in beta-glucoside hydrolases
@ast
The conformational free energy ...... n in beta-glucoside hydrolases
@en
The conformational free energy ...... n in beta-glucoside hydrolases
@nl
P2093
P50
P356
P1476
The Conformational Free Energy ...... tion in β-Glucoside Hydrolases
@en
The conformational free energy ...... n in beta-glucoside hydrolases
@en
P2093
Albert Ardèvol
Michele Parrinello
Xevi Biarnés
P304
P356
10.1021/JA068411O
P407
P577
2007-09-01T00:00:00Z
2007-09-05T00:00:00Z