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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Protein chemical shift prediction ： ウィキペディア英語版 Protein chemical shift prediction Protein chemical shift prediction is a branch of biomolecular NMR spectroscopy that aims to accurately calculate protein chemical shifts from protein coordinates. Protein chemical shift prediction was first attempted in the late 1960s using semi-empirical methods applied to protein structures solved by X-ray crystallography.〔 Since that time protein chemical shift prediction has evolved to employ much more sophisticated approaches including quantum mechanics, machine learning and empirically derived chemical shift hypersurfaces.〔 The most recently developed methods exhibit remarkable precision and accuracy. ==Protein chemical shifts== NMR chemical shifts are often called the mileposts of NMR spectroscopy. Chemists have used chemical shifts for more than 50 years as highly reproducible, easily measured parameters to map out the covalent structure of small organic molecules. Indeed, the sensitivity of NMR chemical shifts to the type and character of neighbouring atoms, combined with their reasonably predictable tendencies has made them invaluable for both deciphering and describing the structure of thousands of newly synthesized or newly isolated compounds Interestingly the same sensitivity to a variety of important protein structural features has made protein chemical shifts equally valuable to protein chemists and biomolecular NMR spectroscopists.〔 In particular, protein chemical shifts are sensitive not only to substituent or covalent atom effects (such as electronegativity, redox states or ring currents) but they are also sensitive to backbone torsion angles (i.e. secondary structure), hydrogen bonding, local atomic motions and solvent accessibility. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Protein chemical shift prediction」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.