搜索页_ Molecular dynamics (MD) simulations

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在“Elsevier电子期刊”中，命中：3,298条，耗时：0.151959 秒

在所有数据库中总计命中：2,635条

1.Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives

作者：Belma Zengin Kurt^a ; Isil Gazioglu^b ; Aydan Dag^a ; Ramin Ekhteiari Salmas^c ; Gü ; lru Kayık^d ; Serdar Durdagi^c ; ^{serdar.durdagi@med.bau.edu.tr} ; Fatih Sonmez^e ; ^{fsonmez@sakarya.edu.tr}

关键词：Thymol ; Carvacrol ; Carbamate ; Alzheimer&rsquo ; s disease ; Molecular docking ; Molecular dynamics (MD) simulations ; MM-PBSA ; Induced fit docking (IFD)

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

2.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

3.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

4.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

5.Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations

作者：Anders S. Larsen ; ^{anders.larsen@sund.ku.dk} ; Jukka Rantanen ; Kristoffer E. Johansson

关键词：molecular dynamics ; force field ; in silico modeling ; dehydration ; crystallography ; hydrate

刊名：Journal of Pharmaceutical Sciences

出版年：2017

6.Structure of Interfacial Water on Quartz and its Self-diffusion Coefficient Revealed by Molecular Dynamics Simulations

作者：Satoru Ishikawa ; ^{ishikawa@geo.kankyo.tohoku.ac.jp} ; Noriyoshi Tsuchiya

关键词：Molecular dynamics ; Interfacial water ; Quartz ; Self-diffusion coefficient

刊名：Procedia Earth and Planetary Science

出版年：2017

7.Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications

作者：A.G. Kalinichev ; ^{kalinich@subatech.in2p3.fr} ; N. Loganathan ; B.F. Ngouana Wakou ; Z. Chen

关键词：mineral-water interfaces ; clay ; molecular dynamics simulations ; nuclear waste disposal

刊名：Procedia Earth and Planetary Science

出版年：2017

8.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

9.Vibration characteristics of three-dimensional metallic carbon nanostructures with interlocking hexagons pattern (T6 and T14): A molecular dynamics study

作者：S. Ajori ; R. Ansari ; ^{r_ansari@guilan.ac.ir} ; S. Haghighi

关键词：Three-dimensional metallic carbon ; Free vibration ; Molecular dynamics simulations

刊名：Computational Materials Science

出版年：2017

10.Molecular dynamics simulation and first principles calculations of radiation-induced Cu clusters in Fe-3 at.% Cu alloy

作者：Guocai Lv^a ; ^{lvguocai@ustb.edu.cn} ; Yanjing Su^b

关键词：Molecular dynamics ; First principles ; Radiation damage ; Cu cluster

刊名：Computer Physics Communications

出版年：2017

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