搜索页_Molecular+structure+descriptor

设为首页

收藏本站

网站地图 | English | 公务邮箱

NSTL服务站

外文资源

Wiley电子期刊(18)	SpringerLink电子期刊(631)	ACS电子期刊(303)
Springer电子图书(2)	Elsevier电子期刊(1309)

在“Elsevier电子期刊”中，命中：1,309条，耗时：0.1369346 秒

在所有数据库中总计命中：2,263条

1.Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

作者：Alexander V. Belyakov^a ; ^{belyakov@lti-gti.ru} ; Kirill O. Nikolaenko^a ; Pavel B. Davidovich^a ; Anatolii D. Ivanov^a ; Alexander V. Garabadzhiu^a ; Anatolii N. Rykov^b ; Igor F. Shishkov^b

关键词：Indole-2 ; 3-dione ; Isatin ; Molecular structure ; Gas-phase electron diffraction ; Aromaticity ; Induced current density ; NBO ; NICS ; HOMA ; ACID ; ICSS

刊名：Journal of Molecular Structure

出版年：2017

2.Synthesis of novel anthraquinones: Molecular structure, molecular chemical reactivity descriptors and interactions with DNA as antibiotic and anti-cancer drugs

作者：Jamelah S. Al-Otaibi^a ; ^b ; Tarek M. EL Gogary^c ; ^{tarekelgogary@yahoo.com}

关键词：Anthraquinone ; Anti-cancer ; Reactivity descriptors ; NMR ; Scatchard analysis

刊名：Journal of Molecular Structure

出版年：2017

3.Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase

作者：Usman Abdulfatai ; ^{faithyikare4me@gmail.com} ; Adamu Uzairu ; Sani Uba

关键词：QSAR method ; Gamma aminobutyric acid aminotransferase ; Molecular docking ; Density functional theory ; Anticonvulsant ; Genetic function algorithm

刊名：Journal of Advanced Research

出版年：2017

4.Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studies

作者：Maciej Barycki ; Anita Sosnowska ; Tomasz Puzyn ; ^{t.puzyn@qsar.eu.org" class="auth_mail" title="E-mail the corresponding author}

关键词：QSPR ; Quantitative Structure-Property Relationship ; IL ; ionic liquid ; CMC ; critical micelization concentration ; GETAWAY ; GEometry ; Topology ; and Atom-Weights AssemblY descriptors ; IFT ; interferential tension measurement ; ST ; surface tension measurement ; EC ; electric conductivity measurement ; GA ; Genetic Algorithm ; MLR ; Multiple Linear Regression ; R2/Q2 ; determination coefficient ; CCC ; Concordance Correlation Coefficient ; RMSE ; Root Mean Square Error ; MAE ; Mean Average Error ; AD ; applicability do

刊名：Journal of Colloid and Interface Science

出版年：2017

5.Remarks on the Graovac-Ghorbani index of bipartite graphs

作者：Darko Dimitrov^a ; ^{darko.dimitrov11@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Barbara Ikica ; ^b ; ^c ; ^{barbara.ikica@fmf.uni-lj.si" class="auth_mail" title="E-mail the corresponding author} ; ^{barbara.ikica@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Riste &Scaron ; krekovski^b ; ^d ; ^e ; ^{skrekovski@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Molecular structure descriptor ; Molecular graph ; Extremal graphs ; Atom&ndash ; bond connectivity index ; Graovac&ndash ; Ghorbani index

刊名：Applied Mathematics and Computation

出版年：2017

6.Retention prediction of low molecular weight anions in ion chromatography based on quantitative structure-retention relationships applied to the linear solvent strength model

作者：Soo Hyun Park^a ; Paul R. Haddad^a ; ^{Paul.Haddad@utas.edu.au} ; Mohammad Talebi^a ; Eva Tyteca^a ; Ruth I.J. Amos^a ; Roman Szucs^b ; John W. Dolan^c ; Christopher A. Pohl^d

关键词：Quantitative structure-retention relationships ; Ion chromatography ; Linear solvent strength model ; Evolutionary algorithm ; Multiple linear regression

刊名：Journal of Chromatography A

出版年：2017

7.An insight into the structure, vibrations, electronic and reactivity properties of the tautomers 1-(diaminomethylene)thiourea and 2-imino-4-thiobiuret

作者：V. Arjunan^a ; ^c ; ^{varjunftir@yahoo.com} ; R. Anitha^b ; G. Durgadevi^c ; M.K. Marchewka^d ; S. Mohan^e

关键词：1&ndash ; (Diaminomethylene)thiourea ; 2&ndash ; Imino&ndash ; 4&ndash ; thiobiuret ; FTIR ; FT&ndash ; Raman ; DFT ; Fukui descriptors

刊名：Journal of Molecular Structure

出版年：2017

8.Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

关键词：Vlka ; Descriptors ; Docking ; Target fishing ; Ligand-based ; Structure-based ; Biological target ; Inhibitors

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

9.Quantitative structure-property relationships for predicting sorption of pharmaceuticals to sewage sludge during waste water treatment processes

作者：L. Berthod^a ; ^b ; D.C. Whitley^b ; ^{david.whitley@port.ac.uk} ; G. Roberts^a ; ¹ ; A. Sharpe^a ; ² ; R. Greenwood^c ; G.A. Mills^b

关键词：Pharmaceuticals ; Sewage sludge ; Sorption ; Partition coefficient ; Quantitative structure-property relationship (QSPR) ; Artificial neural networks

刊名：Science of The Total Environment

出版年：2017

10.Structural insights, protein-ligand interactions and spectroscopic characterization of isoformononetin

作者：Anubha Srivastava^a ; ^{anubhaphysics@gmail.com} ; ^{anubha1984@rediffmail.com} ; Harshita Singh^a ; Rashmi Mishra^b ; Kapil Dev^c ; Poonam Tandon^a ; ^{poonam_tandon@yahoo.co.uk} ; ^{poonam_tandon@hotmail.com} ; Rakesh Maurya^c

关键词：Isofomononetin ; FT-Raman ; FT-IR ; NMR ; UV&ndash ; vis spectra ; Molecular docking

刊名：Journal of Molecular Structure

出版年：2017

按检索点细分(1309)

题名(25)

关键词(69)

文摘(874)

按出版年细分(1309)

2027年及以后(46)

2017年(21)

2016年(43)

2015年(15)

2013年(80)

2012年(80)

2011年(58)

2010年(81)

2009年(94)

2008年(111)

2007年(108)

2006年(72)

2005年(77)

2004年(64)

2003年(58)

2002年(57)

2001年(44)

2000年(35)

2000年及以前(165)

地址：北京市海淀区学院路29号邮编：100083

电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700