搜索页_Polarized+Ligand+Docking

设为首页

收藏本站

网站地图 | English | 公务邮箱

远程访问

NSTL服务站

外文资源

Elsevier电子期刊(11)

在“Elsevier电子期刊”中，命中：11条，耗时：0.0179889 秒

在所有数据库中总计命中：20条

1.Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations

作者：Chandrabose Selvaraj^a ; ¹ ; Gopinath Krishnasamy^a ; ¹ ; Sujit Sadashiv Jagtap^a ; ¹ ; Sanjay K.S. Patel^a ; Saurabh Sudha Dhiman^a ; Tae-Su Kim^a ; Sanjeev Kumar Singh^b ; Jung-Kul Lee^a ; ^{jkrhee@konkuk.ac.kr" class="auth_mail" title="E-mail the corresponding author}

关键词：SDH ; sorbitol dehydrogenase ; MDH ; mannitol dehydrogenase ; MD ; molecular dynamics ; QPLD ; quantum polarized ligand docking ; XP ; extra precision ; SP ; standard precision ; QM ; quantum mechanics ; MM ; molecular mechanics

刊名：Biochemical Engineering Journal

出版年：2016

2.Fragment-based discovery of inhibitor scaffolds targeting the metallo-β-lactamases NDM-1 and VIM-2

作者：Tony Christopeit ; Hanna-Kirsti S. Leiros ; ^{hanna-kirsti.leiros@uit.no" class="auth_mail" title="E-mail the corresponding author}

关键词：FBDD ; fragment based drug discovery ; MBL ; metallo-β-lactamase ; PAINS ; Pan Assay Interference Compounds ; SBL ; serine-β-lactamases ; NDM ; New Delhi metallo-β-lactamase ; VIM ; Verona integron-encoded metallo-β-lactamase ; IMP ; Imipenemase ; SPR ; surface plasmon resonance ; ka ; on-rate ; kd ; off-rate ; KD ; dissociation constant ; QM ; quantum mechanics ; QPLD ; QM-polarized ligand docking

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2016

3.An evaluation of indirubin analogues as phosphorylase kinase inhibitors

作者：Jaida Begum^a ; ^b ; Vassiliki T. Skamnaki^c ; Colin Moffatt^b ; Nicolas Bischler^d ; Josephine Sarrou^d ; Alexios-Leandros Skaltsounis^e ; Demetres D. Leonidas^c ; Nikos G. Oikonomakos^d ; ¹ ; Joseph M. Hayes^a ; ^b ; ^{jhayes@uclan.ac.uk" class="auth_mail" title="E-mail the corresponding author}

关键词：AU-ROC ; area under receiver operator characteristic ; DFT ; density functional theory ; MD ; molecular dynamics ; NSLR ; normalized sum of the logarithm of ranks ; NSMLR ; normalized sum of the modified logarithm of ranks ; PhK ; phosphorylase kinase ; QM/MM ; quantum mechanics/molecular mechanics ; QM/MM-PBSA ; quantum mechanics/molecular mechanics&ndash ; Poisson Boltzmann surface area ; QM-PLD ; quantum mechanics-polarized ligand docking ; ROC ; receiver operator characteristic ; SAR ; structure activity relations

刊名：Journal of Molecular Graphics and Modelling

出版年：2015

4.Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors

作者：Subha Kalyaanamoorthy ; Yi-Ping Phoebe Chen

关键词：Protonation ; Quantum mechanics/molecular mechanics ; Quantum polarized ligand docking ; Histone deacetylase inhibitors ; Binding free energies ; MM-GBSA

刊名：Journal of Molecular Graphics and Modelling

出版年：2013

5.3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation

作者：Xiao-Yan Li ; Bi-Feng He ; Hua-Jun Luo ; Nian-Yu Huang ; Wei-Qiao Deng

关键词：3-Acyl-5-hydroxybenzofuran ; Breast cancer ; Estrogen receptor ¦Á (ER¦Á) ; Quantum Mechanics Polarized Ligand Docking (QPLD)

刊名：Bioorganic and Medicinal Chemistry Letters

出版年：2013

6.QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the ¦Á4¦Â2 and ¦Á3¦Â4 nicotinic acetylcholine receptors (nAChRs)

作者：David C. Kombo ; Vladimir P. Grinevich ; Terry A. Hauser ; Serguei Sidach ; Merouane Bencherif

关键词：ACHBP ; acetylcholine-binding protein ; Ach ; acetylcholine ; CNS ; central nervous system ; MEC ; minimum-effective concentration ; nAChR ; nicotinic acetylcholine receptor ; NIC ; nicotine ; Pdb ; protein databank ; rmsd ; root-mean-squared-deviation ; ROC ; receiver op

刊名：Bioorganic and Medicinal Chemistry Letters

出版年：2013

7.Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: Comparison of chrysin and flavopiridol

作者：Katerina E. Tsitsanou ; Joseph M. Hayes ; Maria Keramioti ; Michalis Mamais ; Nikos G. Oikonomakos ; Atsushi Kato ; Demetres D. Leonidas ; Spyros E. Zographos

关键词：GPb ; Glycogen phosphorylase b ; RMGPb ; Rabbit muscle glycogen phosphorylase ; PLP ; pyridoxal-5&prime ; -phosphate ; glc-1-P ; glucose 1-phosphate ; T2D ; Type-2 diabetes ; OPLS-AA ; optimized potential for liquid simulations-all atoms ; QM ; quantum mechanics ; MM ; molecular mechanics ; QM-PLD ; quantum mechanics-polarized ligand docking ; QM/MM-PBSA ; quantum mechanics/molecular mechanics/Poisson&ndash ; Boltzmann-surface area ; MO6-2X ; meta-exchange-correlation functional with double nonlocal exchange amount ; BFE

刊名：Food and Chemical Toxicology

出版年：November, 2013

8.Biological evaluation and docking studies of recently identified inhibitors of phosphoinositide-3-kinases

作者：Dima A. Sabbah^a ; Neka A. Simms^b ; Michael G. Brattain^b ; Jonathan L. Vennerstrom^a ; Haizhen Zhong^c ; ^{hzhong@unomaha.edu}

关键词：PI3Ks ; phosphatidylinositol 3-kinases ; PIP3 ; phosphatidylinositol 34 ; 5-triphosphate ; QPLD ; Quantum&ndash ; Polarized Ligand Docking

刊名：Bioorganic and Medicinal Chemistry Letters

出版年：2012

9.1-(3-Deoxy-3-fluoro-β-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies

作者：Vicky G. Tsirkone ; Evangelia Tsoukala ; Christos Lamprakis ; Stella Manta ; Joseph M. Hayes ; Vicky T. Skamnaki ; Christina Drakou ; Spyros E. Zographos ; Dimitri Komiotis ; Demetres D. Leonidas

关键词：Glycogen phosphorylase ; Diabetes ; X-ray crystallography ; Structure-assisted inhibitor design ; Glide docking ; Quantum mechanics polarized ligand (QPLD) docking ; Tautomers

刊名：Bioorganic and Medicinal Chemistry

出版年：2010

10.Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors

作者：Mahmoud Benltifa ; Joseph M. Hayes ; Sé ; bastien Vidal ; David Gueyrard ; Peter G. Goekjian ; Jean-Pierre Praly ; Gregory Kizilis ; Costas Tiraidis ; Kyra-Melinda Alexacou ; Evangelia D. Chrysina ; Spyros E.

关键词：Glycogen phosphorylase ; 1 ; 3-Dipolar cycloaddition ; Isoxazoline ; X-ray crystallography ; GLIDE docking calculations ; Quantum polarized ligand docking (QPLD)

刊名：Bioorganic and Medicinal Chemistry

出版年：2009

按检索点细分(11)

题名(3)

关键词(10)

文摘(6)

按出版年细分(11)

2027年及以后(1)

2016年(2)

2015年(1)

2013年(3)

2012年(1)

2010年(1)

2009年(1)

2008年(1)

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