Sequence-dependent chemical shift correlations were identified, including correlations involving terminating base pairs within the triplets and canonical and non-canonical structures adjacent to the BP triplets (i.e. bulges, loops, WC and non-WC BPs), despite the fact that the NMR data were ...
Python tools for analyzing the PACSY NMR chemical shift database and assigning protein chemical shifts. The main goal of this project is to provide methods for evaluating protein chemical shift data against a large database of assigned chemical shifts, see Ref[1]. ...
Asurface coilplaced over aregion of interestwill have an effective selectivity for a volume approximately subtended by thecoilcircumference and one radius deep from thecoilcenter. Such acoilcan be used for simple localization of sites for measurement ofchemical shiftspectra, especially of phosphorus, ...
Additionally, the framework creates a database of computed chemical shifts for liquid solutions across a wide chemical and parameter space. We compare our computational results to experimental measurements for magnesium bis(trifluoromethanesulfonyl)imide Mg(TFSI)2 salt in dimethoxyethane solvent. Our ...
笔者在此着重讨论近年深度学习在化学位移预测、自动峰归属问题上的一些进展，在一定程度上能够取代复杂的计算工作。——化学位移预测——来自加州大学的Liu等人在Journal of physical chemistry letters上发表了题为“Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography”的论文，开发了对分子...
Studies on the NMR methodology for characterizing the structure of polymers and biopolymers based on the understanding of the NMR chemical shift/structure correlation using solution-state and solid-state NMR experiments, the development of the NMR chemical shift theory and their combination have been re...
NMR chemical shift predictor This library provide function for predicting nmr chemical shift for 1H and 13C. The predictions could be made from 2 different ways: 1. By the use of a local database of molecular fragments that are paired with is corresponding chemical shifts, and 2. by the us...
NMR chemical shift assignments of RNA oligonucleotides to expand the RNA chemical shift database Biomol. NMR Assign., 15 (2021), pp. 479-490 Google Scholar 72 B. Liu, H. Shi, H.M. Al-Hashimi Developments in solution-state NMR yield broader and deeper views of the dynamic ensembles of ...
本发明涉及使用核磁共振(nmr)光谱法预测属于流体类别样本中包含的化合物的nmr自旋系统的化学位移值的方法。 nmr谱是调查样本的定性和定量组成的有力工具。在现代生物化学和医学中,生物流体如尿液的组成对科学家和医生来说是非常重要的。类似地,例如在化学和食品技术方面,样本的组成是非常重要的,特别是对于品质控制。
With this data, a chemical shift search can be performed against the 165,000 structures with assigned shifts in the HNMR DB to determine if the NMR data of theunknown is consistent with a structure that is in the database. If this process yields no hits, it is suggested that 2D NMR ...