可以说,NMRShiftDB 不仅仅是一个简单的数据库,它更像是一座桥梁,连接起了世界各地的化学家,让他们能够携手共进,在探索未知的道路上走得更远。 三、数据查询与获取 3.1 查询功能的使用方法 NMRShiftDB 的查询功能是其最为核心的优势之一,它不仅简化了数据检索的过程,更为用户提供了多样化的搜索选项。无论是初学...
docker nmr-spectroscopy structure-elucidation pylsd nmrshiftdb Updated Jun 22, 2023 Java michaelwenk / sherlock-frontend Star 0 Code Issues Pull requests Frontend for Sherlock docker nmr-spectroscopy structure-elucidation pylsd nmrshiftdb Updated Jun 15, 2023 TypeScript Improve...
After 20 years, we evaluate the success of the project and present lessons learnt for similar projects.In October 2003, 20 years ago, the open-source and open-content database NMRshiftDB was announced. Since then, the database, renamed as nmrshiftdb2 later, has been continuously available ...
Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations Correction of Erroneously Packed Protein's Side Chains in the NMR Structure Based on Ab Initio Chemical Shift Calculations. Phys. Chem. Chem. Phys. 2014... Tong,Zhu,John,....
1993 . Determination of the zero-field splitting constant for proton NMR chemical shift analysis in metaquomyoglobin. The dipolar shift as a structural probe . J Am Chem Soc 115 : 9754 – 9762 .Kao YH , Lecomte JTJ . 1993 . Determination of the zero-field splitting constant for proton ...
nmrshiftdb2 supports with its laboratory information management system the integration of an electronic lab administration and management into academic NMR facilities. Also, it offers the setup of a local database, while full access to nmrshiftdb2's World Wide Web database is granted. This ...
The article reports on the development of a technique called chemical shift anisotropy (CSA) for the easy and fast determination of fundamental nuclear magnetic resonance spectroscopy value that is rich in information about molecules. CSA data are used to refine protein structures and elucidate enzyme...
E., Kolshorn, H., and Stoll, R. (2012) From chemical shift data through prediction to assignment and NMR LIMS: multiple functionalities of nmrshiftdb2. J. Cheminform. 4, P52 CrossRefKuhn, S., Schlorer, N. E., Kolshorn, H., and Stoll, R. (2012) From chemical shift data ...
Journal of Organic ChemistryOlofson, A., Yakushijin, K., and Horne, D. A. (1998) Unusually large 13C NMR chemical shift differences between neutral and protonated glycocyamidines. New insights on previously reported chemical shift assignments and chemical properties. J. Org. Chem. 63, 5787-...
We report an NMR chemical shift study of conformationally challenging seven-membered lactones (1-11); computed and experimental data sets are compared. The computations involved full conformational analysis of each lactone, Boltzmann-weighted averaging of the chemical shifts across all conformers, and ...