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在“Elsevier电子期刊”中，命中：13,865条，耗时：0.1769456 秒

在所有数据库中总计命中：28,557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.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

3.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

4.raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT- Mie force field

作者：Å ; smund Ervik^a ; ^{asmunder@pvv.org} ; Guadalupe Jimé ; nez Serratos^b ; ^{m.jimenez-serratos@imperial.ac.uk} ; Erich A. Mü ; ller^b ; ^{e.muller@imperial.ac.uk}

关键词：Molecular dynamics ; GPU ; HOOMD-blue ; Coarse-grained ; SAFT-γγ Mie

刊名：Computer Physics Communications

出版年：2017

5.Structural evolution and dynamical properties of Al₂Ag and Al₂Cu liquids studied by experiments and ab initio molecular dynamics simulations

作者：L.H. Xiong^a ; F.M. Guo^b ; X.D. Wang^a ; ^{wangxd@zju.edu.cn} ; Q.P. Cao^a ; D.X. Zhang^c ; Y. Ren^b ; J.Z. Jiang^a ; ^{jiangjz@zju.edu.cn}

关键词：Structural evolution ; Dynamical properties ; Al2Ag and Al2Cu liquid alloys ; X-ray diffraction ; Ab initio molecular dynamics

刊名：Journal of Non-Crystalline Solids

出版年：2017

6.Molecular dynamics simulations of substitutional diffusion

作者：X.W. Zhou ; ^{xzhou@sandia.gov} ; R.E. Jones ; J. Gruber

关键词：Diffusion ; Molecular dynamics ; Semiconductor compound

刊名：Computational Materials Science

出版年：2017

7.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

8.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

9.Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations

作者：Shengyuan Liu^a ; ^{shengyuan.liu@theo.chemie.tu-darmstadt.de} ; Sebastian Pfaller^b ; ^{sebastian.pfaller@ltm.uni-erlangen.de} ; Mohammad Rahimi^c ; Gunnar Possart^b ; Paul Steinmann^b ; Michael C. Bö ; hm^a ; Florian Mü ; ller-Plathe^a

关键词：Polymer nanocomposites ; Deformation ; Hybrid particle-continuum approach ; Molecular dynamics ; Finite element

刊名：Computational Materials Science

出版年：2017

10.Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO₂

作者：N.D. Afify^a ; ^b ; ^{nasser.afify@egnc.gov.eg} ; G. Mountjoy^b ; R. Haworth^c ; ^b

关键词：Classical interatomic potential ; Molecular dynamics ; Amorphous SiO2 ; Vibrational density of states ; X-ray scattering ; Neutron scattering

刊名：Computational Materials Science

出版年：2017

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