نتایج جستجو برای: nmr parameters

تعداد نتایج: 634698  

Journal: :Physical chemistry chemical physics : PCCP 2014
Scott Sneddon Daniel M Dawson Chris J Pickard Sharon E Ashbrook

Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models are also required. In many cases the structural model (often derived from crystallographic diffraction) must be optimised (i.e., to an energy ...

2016
E. Samulski E. T. SAMULSKI

We have selectively deuterated the sidechain of the synthetic polypeptide poly (-y-benzyl-L-glutamate), PBLG. In magnetically oriented nematic solutions of PBLG, the helical polymer rods are aligned parallel to the field. The Brownian motion of the flexible PBLG sidechain is anisotropic, resulting in quadrupole splittings of the 2H NMR resonances. The order parameters of C-D bond directions in ...

Journal: :The Analyst 2014
Vitor H Pomin

Glycosaminoglycans (GAGs) comprise a special class of complex carbohydrates endowed with numerous biological functions. Most of these functions are regulated by conformational arrangements or dynamical properties of GAGs in solution. Nuclear magnetic resonance (NMR) is a powerful technique used for dynamic analyses. Spin relaxation, scalar couplings, chemical shifts and nuclear Overhauser effec...

2003
Zdenek Hanzálek

This article addresses the problem of the computation of instantaneous firing speed in Invariant Behavior state (IB-state) of Constant speed Continuous Petri Net (CCPN) with presence of actual conflicts. The adopted approach is based on polyhedral computations applied to specify an area of possible instantaneous firing speed. If the actual conflicts are resolved by global priorities, the instan...

2001
David Snyder Paul Driscoll Peter Domaille

Even though there were actually a number of established scientists in attendance, the meeting seemed to be geared toward graduate students and postdocs. Many of the presentations focused on giving advice about and descriptions of the process of structural determination. There was little actual discussion of either algorithms or biology, but many of the opinions were quite thought provoking and ...

Journal: :Molecules 2013
Ahmed Ashour Mohamed Amer Amani Marzouk Kuniyoshi Shimizu Ryuichiro Kondo Saleh El-Sharkawy

Phytochemical examination of corncob extracts led to the isolation of a new lignan identified as 7,7'-dihydroxy-3'-O-demethyl-4-methoxymatairesinol, together with seven known compounds, identified as β-sitosterol, β-sitosteryl-β-D-glucoside, 6β-hydroxy-campest-4-en-3-one, 5α,8α-epidioxyergosta-6,22-dien-3β-ol, tricin, kaempferol and p-coumaric acid. The isolated compounds were identified by one...

Journal: :Journal of Biomolecular Nmr 2007
Ulrich Sternberg Raiker Witter Anne S. Ulrich

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-...

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