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Computing Free Energy of States and Potential of Mean Force at High Levels from Low Level Simulation
[会议论文] 作者：PengfeiLi[1]MeitingWang[1]XiangyuJia[2]YeMei[1],
来源：第十五届全国化学动力学会议 年份：2017
Free energy calculations at high levels such as QM(ai)/MM level are very expensive,due that extensive phase space sampling is always indispensable before th...
[会议论文] 作者：BingyingHan[1]XueFeng[2]HaoLin[2]LixiaLing[2]BaojunWang[1]MaohongFan[3],
来源：第十三届全国量子化学会议 年份：2017
CO oxidative coupling to dimethyl o xalate(DMO)is the crucial step in coal to ethylene glycol(CTEG)[ 1].Palladium(Pd)catal ysts have bee n proved to be effe...
Isolation and identification of human metabolites from a novel anti-tumor candidate drug 5-chlorogen
[会议论文] 作者：TiankunRen[1]YananWang[1]CaihongWang[1]MengtianZhang[2]WangHuang[2]JiandongJiang[1]WenbinLi[3]JinlanZhang[1],
来源：第三届全国质谱分析学术报告会 年份：2017
A novel anti-tumor candidate drug,5-Chlorogenic acid(5-CQA)injection,was used for the treatment of malignant glioma in clinical trial(phase I)in China.The i...
Carboxymethylation of polysaccharide from Morchella angusticepes Peck and its cholesterol-lowering a
[会议论文] 作者：LiYao[1]YuanYa[1]LeiLin[2]LiFuhua[1]ZhangYueqiao[1]ChenJinlong[1]ZhaoGuohua[2]WuSurui[3]YinRan[4]MingJian[2],
来源：中国营养学会第十三届全国营养科学大会暨全球华人营养科学家大会 年份：2017
In this study,polysaccharide extracted from Morchella angusticepes Peck(PMEP)was chemically modified to obtain its carboxymethylated derivative(CPMEP).The p...
[期刊论文] 作者：朱青【1】,张琪【2】,
来源：赢未来 年份：2017
目前，各大高校的班级学生干部队伍里都设立有心理委员，但是，由于各种原因，心理委员设立的目的并没有得到充分的实现。那么，针对这些问题，本文认为可以从对心理委员的角色定位、选拔......
[会议论文] 作者：魏巍[1]张敏[2],
来源：2017《中国医院药学杂志》学术年会 年份：2017
目的 探讨尿β2微球蛋白和尿微量白蛋白在糖尿病早期肾损伤中的意义.方法 选择2014年6月-2016年6月来我院确诊为糖尿病早期肾损伤的39例儿童患者作为观察组,同时选取同期...
[会议论文] 作者：zhouyujia[1]LiYongjin[2],
来源：中国营养学会第十三届全国营养科学大会暨全球华人营养科学家大会 年份：2017
With the increased morbidity of diabetes in recent decades,diabetes have become an important public health problem.Diet therapy is the basis of diabetic tre...
Risk factors for survival and mortality in patients with pulmonary tuberculosis after treatment in N
[会议论文] 作者：WangXianhua[1]WangDong[2],
来源：中国营养学会第十三届全国营养科学大会暨全球华人营养科学家大会 年份：2017
Objective To research Post-treatment Mortality in tuberculosis patients in the northwest of China.To describe and analyze the Prognosis for Patients with PT...
[会议论文] 作者：KefengZHANG[1]XiaoqunDUAN[2],
来源：第二届中国民族医药学会药用资源分会年会暨2017年民族药资源学术交流会 年份：2017
[Objectives] To study the effect of PPARγ agonist DA on the cognitive function of AD mice as well as the mechanism.[Methods] 50 Kunming male mice were rand...
[会议论文] 作者：FanYang[1]ChuWang[2],
来源：第三届全国质谱分析学术报告会 年份：2017
Chemical proteomics is one of the emerging areas in chemical biology research.By combining the activity-based probes(ABPs)and quantitative mass spectrometry...
[会议论文] 作者：XIAOWending[1]ZHANGPatrick[2],
来源：第一届国际磷资源开发学术研讨会 年份：2017
Phosphogypsum(PG)is becoming a huge liability for the global phosphate industry both economically and environmentally.The recent sink hole in a PG stack in...
Rapid screening and predicting permeability of pinocembrin at blood-brain barrier in vitro transport
[会议论文] 作者：Zhi-hongYANG[1]Yu-yangYOU[2],
来源：中国药理学会北美分会药理学学术大会 年份：2017
Pinocembrin(5,7-dihydroxyflavanone)is one of the flavonoids at the highest content in honeybee propolis.Recently,the accumulating evidences indicate that pi...
[会议论文] 作者：Lian-QiangWei[1]QingChen[2],
来源：2017年中西部地区无机化学化工学术研讨会 年份：2017
Porous MOF materials with cage-like cavity,especially those with high-connectivity polyhedral cages can afford the features of confined nanospace and extra-...
[会议论文] 作者：JunLi[1]TifangMiao[2],
来源：第十三届全国量子化学会议 年份：2017
Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1.Here,we select the experimental...
[会议论文] 作者：Guo-JunKang[1]Hong-QuTang[2],
来源：第十三届全国量子化学会议 年份：2017
High selectively synthesis from syngas to ethanol is the important way to further improve the economic benefits in the underground coal gasification,ethanol...
[会议论文] 作者：YonghaiChai[1]LongChen[2],
来源：第二届糖合成化学青年学术研讨会 年份：2017
Stereoselective β-mannosylation has been recognized as one of the greatest challenges in carbohydrate chemistry.Herein,we described a new method for stereo...
[会议论文] 作者：DonghuiWei[1]Chang-GuoZhan[2],
来源：第十三届全国量子化学会议 年份：2017
First-principles quantum mechanical/molecular mechanical(QM/MM)-free energy calculations1-4 have been performed to uncover how uricase catalyzes metabolic r...
Predicting the structural and electronic properties of transition metal monoxides from bulk to surfa
[会议论文] 作者：Jin-JiaLiu[1]Xiao-DongWen[2],
来源：第十三届全国量子化学会议 年份：2017
We systematically investigate the structural,electronic and magnetic properties,bonding analysis,as well as surface morphology of transition metal monoxides...
[会议论文] 作者：ZhiyeZhu[1]WanzhenLiang[2],
来源：第十三届全国量子化学会议 年份：2017
The charge carrier mobilities and singlet fission(SF)dynamic process in newly synthesized three thienoquinoidal compounds(ThBF,TThBF and BThBF)are theoretic...
Theoretical Study of Oxidation of Methane to Methanol Mediated by a Bis(μ-oxo)Cu(Ⅱ)Cu(Ⅱ)Cu(Ⅲ)Tricopp
[会议论文] 作者：YanFangLiu[1]Rong-zhenLiao[2],
来源：第十三届全国量子化学会议 年份：2017
In this study,hybrid density functional theory[1] is used to study oxidation of methane to methanol mediated by the [CuⅡCuⅡ(μ-O)2CuⅢ(7-N-Etppz)]1+comple...
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