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中国地质文献-英文(7)	SpringerLink电子期刊(8901)	GSW全文库(75)
Wiley电子期刊(472)	ProQuest学位论文(84)	Elsevier电子期刊(25679)
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在“Elsevier电子期刊”中，命中：25,679条，耗时：0.1859184 秒

在所有数据库中总计命中：49,819条

1.Molecular docking and molecular dynamics simulation analyses of urea with ammoniated and ammoxidized lignin

作者：Wenzhuo Li ; ^{wzli@njfu.com.cn} ; Song Zhang ; Yingying Zhao ; Shuaiyu Huang ; Jiangshan Zhao

关键词：Ammoniated lignin ; Ammoxidized lignin ; Molecular dynamics simulations ; Molecular docking ; Urea

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

2.Molecular dynamics simulation of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists

作者：Dessislava Jereva^a ; ^{dessislava.jereva@biomed.bas.bg} ; Filip Fratev^a ; ^b ; ^{fratev@biomed.bas.bg} ; Ivanka Tsakovska^a ; ^{itsakovska@biomed.bas.bg} ; Petko Alov^a ; ^{petko.alov@biophys.bas.bg} ; Tania Pencheva^a ; ^{tania.pencheva@biomed.bas.bg} ; Ilza Pajeva^a ; ^{pajeva@biomed.bas.bg}

关键词：Human estrogen receptor alpha ; Agonist ; Pharmacophore ; Molecular dynamics simulation

刊名：Mathematics and Computers in Simulation

出版年：2017

3.Two-dimensional molecular simulations using rose potentials

作者：Casey H. Williamson^a ; Joshua R. Hall^b ; Christopher J. Fennell^a ;

关键词：Molecular dynamics ; Mercedes-Benz water ; Orientational potential ; Liquid simulation

刊名：Journal of Molecular Liquids

出版年：2017

4.Molecular dynamics simulation of carbon disulphide with a Gaussian correction

作者：Zygmunt Trumpakaj ; Bogumił B.J. Linde ; ^{fizbl@ug.edu.pl}

关键词：Molecular dynamics simulations ; Carbon disulphide ; Electrostatic interactions ; Gaussian correction

刊名：Journal of Molecular Structure

出版年：2017

5.Exploring the selectivity of auto-inducer complex with LuxR using molecular docking, mutational studies and molecular dynamics simulations

作者：Sundaraj Rajamanikandan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}

关键词：Vibrio harveyi ; LuxR ; Molecular docking ; Molecular dynamics simulations ; Binding free energy ; Structure based virtual screening

刊名：Journal of Molecular Structure

出版年：2017

6.Study of the interfacial array behaviour of surfactant at very low concentration by second harmonic generation and molecular dynamic simulation

作者：Han Pan^a ; Yange Sun^b ; Lihua Cao^a ; Dechun Li^a ; ^{dechun@sdu.edu.cn} ; Kai Sun^a ; Xinwang Song^c ; Xulong Cao^c ; Ying Li^b ; ^{yingli@sdu.edu.cn}

关键词：Surfactant ; Interfacial behaviour ; Second harmonic generation ; Molecular dynamic simulation

刊名：Optik - International Journal for Light and Electron Optics

出版年：2017

7.Mechanism of modulus improvement for epoxy resin matrices: A molecular dynamics simulation

作者：Wenqing Zhang^a ; ¹ ; Yang Qing^a ; ^c ; ¹ ; Weihong Zhong^b ; Gang Sui^a ; ^{suigang@mail.buct.edu.cn} ; Xiaoping Yang^a

关键词：Molecular dynamics simulation ; Epoxy resin ; Structure&ndash ; property relationship ; Carbon nanotube ; Curing agent

刊名：Reactive and Functional Polymers

出版年：2017

8.Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects

作者：Harry F. Ridgway^a ; ^b ; ^{ridgway@vtc.net} ; John Orbell^a ; Stephen Gray^a

关键词：Å ; Angstrom ; AFM ; atomic force microscopy ; AMBER ; Assisted Model Building and Energy Refinement R. Salomon-Ferrer ; D.A. Case ; R.C. Walker ; An overview of the Amber biomolecular simulation package ; WIREs Comput. Mol. Sci. 3 (2012) 198&ndash ; 210 ; BSA ; Bovine serum albumin ; CA ; cellulose acetate ; CHARMM ; Chemistry at Harvard Molecular Mechanics ; MD code originally developed by Martin Karplus ; Harvard University ; CN ; cellulose nitrate ; CNT ; carbon nanotube ; CVFF ; Consistent Valence Force Field

刊名：Journal of Membrane Science

出版年：2017

9.Dynamics of the EAG1 K⁺ channel selectivity filter assessed by molecular dynamics simulations

作者：Harald Bernsteiner¹ ; Michael Brü ; ndl¹ ; Anna Stary-Weinzinger ; ^{anna.stary@univie.ac.at}

关键词：Molecular dynamics simulation ; KCNH1 channel ; Ion binding sites ; Y464A mutant ; Na+ binding sites ; C-type inactivation

刊名：Biochemical and Biophysical Research Communications

出版年：2017

10.Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

作者：Renjith Raveendran Pillai^a ; Vidya V. Menon^b ; ^c ; Y. Shyma Mary^d ; Stevan Armaković^e ; Sanja J. Armaković^f ; C. Yohannan Panicker^a ; ^d ; ^{cyphyp@rediffmail.com}

关键词：DFT ; Pyrazine ; Molecular dynamics ; FT-IR ; FT-Raman ; Docking

刊名：Journal of Molecular Structure

出版年：2017

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