Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations
FV Toukach, VP Ananikov - Chemical Society Reviews, 2013 - pubs.rsc.org
All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
[图书][B] Nuclear spin relaxation in liquids: theory, experiments, and applications
J Kowalewski, L Maler - 2017 - taylorfrancis.com
Nuclear magnetic resonance (NMR) is widely used across many fields of science because
of the rich data it produces, and some of the most valuable data come from studies of …
of the rich data it produces, and some of the most valuable data come from studies of …
Conformational properties of α-or β-(1→ 6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments
DS Patel, R Pendrill, SS Mallajosyula… - The Journal of …, 2014 - ACS Publications
Conformational sampling for a set of 10 α-or β-(1→ 6)-linked oligosaccharides has been
studied using explicit solvent Hamiltonian replica exchange (HREX) simulations and NMR …
studied using explicit solvent Hamiltonian replica exchange (HREX) simulations and NMR …
Conformation and dynamics at a flexible glycosidic linkage revealed by NMR spectroscopy and molecular dynamics simulations: Analysis of β-L-Fuc p-(1→ 6)-α-D-Glc …
R Pendrill, E Sawen, G Widmalm - The Journal of Physical …, 2013 - ACS Publications
The intrinsic flexibility of carbohydrates facilitates different 3D structures in response to
altered environments. At glycosidic (1→ 6)-linkages, three torsion angles are variable, and …
altered environments. At glycosidic (1→ 6)-linkages, three torsion angles are variable, and …
Conformational mobility in monolayer-protected nanoparticles: from torsional free energy profiles to NMR relaxation
A Piserchia, M Zerbetto, MV Salvia… - The Journal of …, 2015 - ACS Publications
In this work, we develop a self-consistent route to inspect the conformational mobility of
single chains in gold nanoparticles passivated with a monolayer of decanethiols. The …
single chains in gold nanoparticles passivated with a monolayer of decanethiols. The …
Reducing acquisition times in multidimensional NMR with a time-optimized Fourier encoding algorithm
METHODS The ultimate goal of the TOFEE strategy is to impart phase modulations given by
an N× N Fourier matrix on a set of {fn} n= 1,…, N resonance lines of a priori known positions …
an N× N Fourier matrix on a set of {fn} n= 1,…, N resonance lines of a priori known positions …
A detailed picture of a protein–carbohydrate hydrogen-bonding network revealed by NMR and MD simulations
G Nestor, A Ruda, T Anderson, S Oscarson… - …, 2021 - academic.oup.com
Abstract Cyanovirin-N (CV-N) is a cyanobacterial lectin with antiviral activity towards HIV
and several other viruses. Here, we identify mannoside hydroxyl protons that are hydrogen …
and several other viruses. Here, we identify mannoside hydroxyl protons that are hydrogen …
Flexibility at a glycosidic linkage revealed by molecular dynamics, stochastic modeling, and 13 C NMR spin relaxation: conformational preferences of α-l-Rha p-α-(1→ …
The monosaccharide L-rhamnose is common in bacterial polysaccharides and the
disaccharide α-L-Rhap-α-(1→ 2)-α-L-Rhap-OMe represents a structural model for a part of …
disaccharide α-L-Rhap-α-(1→ 2)-α-L-Rhap-OMe represents a structural model for a part of …
Temperature dependence of hydroxymethyl group rotamer populations in cellooligomers
T Angles d'Ortoli, NA Sjoberg, P Vasiljeva… - The Journal of …, 2015 - ACS Publications
Empirical force fields for computer simulations of carbohydrates are often implicitly assumed
to be valid also at temperatures different from room temperature for which they were …
to be valid also at temperatures different from room temperature for which they were …
NMR solution geometry of saccharides containing the 6-O-(α-D-glucopyranosyl)-α/β-D-glucopyranose (isomaltose) or 6-O-(α-D-galactopyranosyl)-α/β-D …
A Watson, S Hackbusch, AH Franz - Carbohydrate research, 2019 - Elsevier
The solution geometries of D-Glcp, Me-D-Glcp, 6-O-Me-D-Glcp, Me-6-O-Me-D-Glcp, D-Glcp-
(α-1, 6)-D-Glcp (isomaltose), D-Glcp-(α-1, 6)-D-Glcp-(α-1, 6)-D-Glcp (isomaltotriose), D-Galp …
(α-1, 6)-D-Glcp (isomaltose), D-Glcp-(α-1, 6)-D-Glcp-(α-1, 6)-D-Glcp (isomaltotriose), D-Galp …