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 ...
File > Export to Molfile...: exports predicted spectrum to MOL format. You can export the predicted spectrum data to SDF file format. The SDF file will containstructureandNMR Spectrumfields. TheNMR Spectrumfield contains the relevant atom number (AN), value of chemical shift (vδ), unit 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...
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 ...
Dipolar coupling and chemical shift anisotropy are the dominating nuclear physical effects here. Used for example in pharmaceutical analysis. • 'Solution State NMR Spectroscopy' is a technique to analyze the structure of samples with a high degree of molecular mobility as polymers, proteins, ...
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 ...
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...
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]. ...
The network obtained is then divided into clusters using a community detection algorithm, and finally each cluster is tentatively assigned to a molecular structure by mean of a NMR chemical shift database containing the theoretical HMBC and HSQC correlation data of a range of natural metabolites. ...
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 ...