【摘 要】
：
Nuclear magnetic resonance(NMR)spectroscopy is an invaluable and widely used technique in chemistry and biology.For proteins,the chemical shift tensors are
【机 构】
：
State Key Laboratory of Precision Spectroscopy,Institute of Theoretical and Computational Science,Ea
论文部分内容阅读
Nuclear magnetic resonance(NMR)spectroscopy is an invaluable and widely used technique in chemistry and biology.For proteins,the chemical shift tensors are key parameters in the NMR experiment,enabling signals from different nuclei of any given type in a molecule to be distinguished.Although the chemical shifts are the most precise NMR parameters that can be obtained for biomolecules,the inherently complex dependency on geometric,dynamic and electronic properties has made accurate prediction of protein chemical shifts a significant challenge.Most of the widely used protein chemical shift predictors mainly focus on predicting backbone chemical shifts.To the best of our knowledge,only two empirical models can predict all possible side chain chemical shifts(SHIFTX2 and PROSHIFT).
其他文献
三峡库区人地矛盾十分突出,存在着不合理的土地利用现象。不合理的土地利用造成三峡库区土壤环境破坏严重,尤其是对三峡库区岸坡系统的土壤影响最为明显。本文以三峡水库汝溪
随着柴油机的广泛应用,尾气排放所带来的污染已成为全球性问题,使得尾气处理问题变得十分紧迫,因此对柴油机尾气净化技术的研究具有重要意义。柴油机尾气中最主要的污染物氮氧化物(NO_x)和颗粒物(PM)正是酸雨、光化学烟雾和雾霾的元凶,由于两者存在此消彼长效应,机内净化技术无法满足排放要求,需采用后处理技术。能够同步脱除NO_x和碳烟的催化处理技术无疑是最引人注目的。而这其中钙钛矿类催化剂因其独特的结构
Lignocellulosic biomass is the most abundant and renewable resource on earth,and has been claimed to be an ideal alternative to fossil fuels due to its pote
蒙古族音乐旋律优美、感情深沉,浓厚的草原气息凝聚着鲜明的民族风韵,是许多音乐作品选材的依托。目前,越来越多的音乐家将各种乐器与蒙古族音乐巧妙的搭配到一起,形成了曲风
纳米催化材料的高活性和稳定性,对于设计高效、稳定的催化反应和催化材料具有重要意义,是多相催化研究、及其工业化过程中所面临的重大挑战课题。报告将基于第一性原理的
The continuous downsizing of modern electronic devices implies the increasing importance of quantum phenomena.As the feature sizes of transistors inch towar
Catalytic conversion of CO2 into liquid fuels and other value-added chemicals is a promising alternative to controlling CO2 emission.Developing highly selec
An ab initio multiconfigurational(CASPT2//CASSCF)approach has been employed to map radiative and nonradiative relaxation pathways for a cyclam-methylbenzimi
随着香精微胶囊运用越来越广泛,采用性质优良的壁材如β-环糊精(β-CD)、壳聚糖等,结合高效的制备工艺,制备高保持率的香精微胶囊是目前进一步开发并提高香料香精利用效率和附加值的有效途径。肉桂醛具有良好的持香和抗菌作用,在香料香精、日用化学品和食品添加剂等领域有广泛的应用。通过微胶囊技术,将肉桂醛包裹于壁材中,可提高其稳定性,并起到良好的控制释放作用。β-CD是肉桂醛微胶囊化的首选壁材,得因于其特殊