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 ...
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 ...
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，开发了对分子晶体中原子的化学位移预测的深度学习算法。该算法利用以原子为中心的高斯密度模型来表示分子的3D数据，通过定义多个通道，分别描述每个原子...
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 ...
The inclusion of many analogous series of structures with small structural differences allows calculation of substituent effects that are invaluable for chemical shift predictions of structures not included in the database. The chemical shift assignments for most of the compounds were made by comparison ...
SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained i... SW Ginzinger,M Coles...
Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic ...
A database of peptide chemical shifts, computed at the density functional level, has been used to develop an algorithm for prediction of 15N and 13C shifts... XP Xu,DA Case - 《Journal of Biomolecular Nmr》 被引量: 383发表: 2002年 Density functional calculations of NMR chemical shifts and...
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]. ...