Selective diagonal-free (13)C, (13)C-edited aliphatic-aromatic NOESY experiment with non-uniform sampling [0.03%]
选择性对角线清除的(13)C,(13)C-修饰的烷基-芳烃NOESY实验以及非均匀采样
Jan Stanek,Michał Nowakowski,Saurabh Saxena et al.
Jan Stanek et al.
A band-selective aromatic-aliphatic C,C-edited four-dimensional NOESY experiment is proposed here. Its key advantage is the absence of auto-correlation signals which makes it very attractive for joint use with non-uniform sampling. It is de...
PINT: a software for integration of peak volumes and extraction of relaxation rates [0.03%]
PINT软件：用于峰体积整合和弛豫率提取的工具
Alexandra Ahlner,Mats Carlsson,Bengt-Harald Jonsson et al.
Alexandra Ahlner et al.
We present the software Peak INTegration (PINT), designed to perform integration of peaks in NMR spectra. The program is very simple to run, yet powerful enough to handle complicated spectra. Peaks are integrated by fitting predefined line ...
Robert Kaptein
Robert Kaptein
How reliable are pseudocontact shifts induced in proteins and ligands by mobile paramagnetic metal tags? A modelling study [0.03%]
基于移动参量磁性金属标记的蛋白质和配体的假接触位移的可靠性研究——一种建模方法
Dmitry Shishmarev,Gottfried Otting
Dmitry Shishmarev
The anisotropic component of the magnetic susceptibility tensor (Δχ tensor) associated with various paramagnetic metal ions can induce pseudocontact shifts (PCSs) and residual dipolar couplings (RDCs) in proteins, yielding valuable restra...
Jithender G Reddy,Ramakrishna V Hosur
Jithender G Reddy
We present here an NMR pulse sequence with 5 independent incrementable time delays within the frame of a 3-dimensional experiment, by incorporating polarization sharing and dual receiver concepts. This has been applied to directly record 3D...
Marc van Dijk,Koen M Visscher,Panagiotis L Kastritis et al.
Marc van Dijk et al.
Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol...
4D experiments measured with APSY for automated backbone resonance assignments of large proteins [0.03%]
利用APSY进行4D实验以自动完成大蛋白质主链共振峰指认
Barbara Krähenbühl,Julien Boudet,Gerhard Wider
Barbara Krähenbühl
Detailed structural and functional characterization of proteins by solution NMR requires sequence-specific resonance assignment. We present a set of transverse relaxation optimization (TROSY) based four-dimensional automated projection spec...
Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information [0.03%]
化学位移数据库在蛋白质固态NMR中的实用作用：二维化学位移图和具有二级结构信息的氨基酸指派
K J Fritzsching,Y Yang,K Schmidt-Rohr et al.
K J Fritzsching et al.
We introduce a Python-based program that utilizes the large database of (13)C and (15)N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts...
Accurate measurements of the effects of deuteration at backbone amide positions on the chemical shifts of ¹⁵N, ¹³Cα, ¹³Cβ, ¹³CO and ¹Hα nuclei in proteins [0.03%]
关于蛋白质中酰胺位点氘代对¹⁵N、¹³Cα、¹³Cβ、¹³CO和¹Hα核化学位移影响的精确测量
Daoning Zhang,Vitali Tugarinov
Daoning Zhang
An approach towards accurate NMR measurements of deuterium isotope effects on the chemical shifts of all backbone nuclei in proteins ((15)N, (13)Cα, (13)CO, (1)Hα) and (13)Cβ nuclei arising from (1)H-to-D substitutions at amide nitrogen ...
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods [0.03%]
基于包含金属离子的约束分子动力学方法的结合金属离子的蛋白质溶液NMR精修
Dhruva K Chakravorty,Bing Wang,Chul Won Lee et al.
Dhruva K Chakravorty et al.
Correctly calculating the structure of metal coordination sites in a protein during the process of nuclear magnetic resonance (NMR) structure determination and refinement continues to be a challenging task. In this study, we present an accu...