Zobrazeno 1 - 10
of 121
pro vyhledávání: '"Ulrich, Sternberg"'
Autor:
Ulrich Sternberg, Raiker Witter
Publikováno v:
Molecules, Vol 27, Iss 22, p 7987 (2022)
To study the flexibility of strychnine, we performed molecular dynamics simulations with orientational tensorial constraints (MDOC). Tensorial constraints are derived from nuclear magnetic resonance (NMR) interaction tensors, for instance, from resid
Externí odkaz:
https://doaj.org/article/5364f666de21452e9a562e67eb055697
Autor:
Higor D. F. de Melo, Daiane S. Carvalho, Fernando Hallwass, Ulrich Sternberg, Armando Navarro-Vázquez
Publikováno v:
Chemical Communications. 59:4806-4809
Swelling of an acrylonitrile/N-N-dimethylacrylamide copolymer in ionic liquids provides residual dipolar couplings which are applied to conformational analysis of the bulk ionic liquid.
Autor:
Ulrich Sternberg, Christophe Farès
Publikováno v:
Physical Chemistry Chemical Physics. 24:9608-9618
A new probability score—named χ-probability—is introduced for evaluating the fit of mixed NMR datasets to calculate molecular model ensembles, in order to answer challenging structural questions such as the determination of stereochemical config
Publikováno v:
Liquid Crystals. 47:2043-2057
Residual Dipolar Couplings are important structural parameters in high resolution NMR spectroscopy that allow the determination of configuration and conformation of small-to-medium-sized molecules ...
Publikováno v:
Physical Chemistry Chemical Physics. 22:17375-17384
The recently developed MDOC (Molecular Dynamics with Orientational Constraints) simulation is applied for the first time to a fully flexible molecule. MDOC simulations aim to single out the naturally existing configuration of molecules and to elucida
Publikováno v:
Journal of Chemistry, Vol 2015 (2015)
Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metall
Externí odkaz:
https://doaj.org/article/51fb1da9672441f3958ff85275e672de
Autor:
Raiker Witter, Ulrich Sternberg
Publikováno v:
Journal of Biomolecular NMR. 73:727-741
Prerequisite for chemical shift (CS) and CS tensor calculations are highly refined structures defining the molecular surroundings of the nuclei under study. Here, we present geometry optimizations with 13C and 15N CS constraints for large bio-molecul
Publikováno v:
The Journal of Physical Chemistry B. 123:8480-8491
The potential of residual dipolar couplings (RDCs) in conformational studies of small molecules is now widely recognized, but current theoretical approaches for their interpretation have several limitations and there is still the need for a general m
Publikováno v:
Molecules
Volume 24
Issue 23
Volume 24
Issue 23
The downscaling of NMR tensorial interactions, such as dipolar couplings, from tens of kilohertz to a few hertz in low-order media is the result of dynamics spanning several orders of magnitudes, including vibrational modes (~ns-fs), whole-molecule r
Autor:
Jonathan M. Lamley, Ilya Kuprov, Józef R. Lewandowski, Ulrich Sternberg, Andres Oss, Ago Samoson, Raiker Witter
Publikováno v:
Journal of Magnetic Resonance
Journal of magnetic resonance, 291, 32–39
Journal of magnetic resonance, 291, 32–39
Recent developments in magic angle spinning (MAS) technology permit spinning frequencies of ≥100 kHz. We examine the effect of such fast MAS rates upon nuclear magnetic resonance proton line widths in the multi-spin system of β-Asp-Ala crystal. We