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在“Elsevier电子期刊”中，命中：2,547条，耗时：0.162929 秒

在所有数据库中总计命中：16,289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.In vivo evaluation of an Ultra-fast Disintegrating Wafer matrix: A molecular simulation approach to the ora-mucoadhesivity

作者：Deshika Reddy^a ; Yahya E. Choonara^a ; Pradeep Kumar^a ; Mershen Govender^a ; Sunaina Indermun^a ; Lisa C. du Toit^a ; Leith C.R. Meyer^b ; Viness Pillay^a ; ^{viness.pillay@wits.ac.za}

关键词：Oramucosal drug delivery ; Wafer matrix ; Rapid disintegration ; In vivo permeabilty ; Molecular modeling ; Mucoadhesivity

刊名：Journal of Drug Delivery Science and Technology

出版年：2017

3.Effects of molecular transport in LES/PDF of piloted turbulent dimethyl ether/air jet flames

作者：Jiaping You^a ; Yue Yang ; ^a ; ^b ; ^c ; ^{yyg@pku.edu.cn} ; Stephen B. Pope^d

关键词：Large-eddy simulation ; PDF method ; Dimethyl ether ; Molecular transport ; Differential diffusion

刊名：Combustion and Flame

出版年：2017

4.Spectroscopic and molecular docking study on the interaction between salicylic acid and the induced disease-resistant protein OsAAA1 of rice

作者：Ya H. Chen^a ; ¹ ; Kang Dai^b ; ¹ ; Hua Zhang^c ; Yun H. Wu^a ; Chun T. Wang^a ; Xue Q. Liu^a ; Xin Q. Liu^a ; ^{liuxinqiong@mail.scuec.edu.cn}

关键词：Salicylic acid ; Induced disease-resistant gene OsAAA1 ; Spectroscopy ; Molecular docking

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

5.Multiresolution molecular mechanics: Implementation and efficiency

作者：Emre Biyikli ; Albert C. To ; ^{albertto@pitt.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Multiscale ; Molecular dynamics ; Atomistic/continuum ; Implementation ; Efficiency ; Algorithm

刊名：Journal of Computational Physics

出版年：2017

6.Homology modeling and molecular dynamics simulation of the HIF2α degradation-related HIF2α-VHL complex

作者：Xiaotian Dong^a ; ¹ ; ^{xiaotiandong@zju.edu.cn} ; Xiaoru Su^b ; ¹ ; ^{sxr1240@163.com} ; Jiong Yu^a ; ^{yujiong@zju.edu.cn} ; Jingqi Liu^a ; ^{jqliu97@zju.edu.cn} ; Xiaowei Shi^c ; ^{sxwschy@163.com} ; Qiaoling Pan^a ; ^{qiaolingpan@zju.edu.cn} ; Jinfeng Yang^a ; ^{jinfengjinfengyang@163.com} ; Jiajia Chen^a ; ^{jiajiatale@163.com} ; Lanjuan Li^a ; ^{ljli@zju.edu.cn} ; Hongcui Cao^a ; ^{hccao@zju.edu.cn} ; ^{zjucaohc@163.com}

关键词：HIF2α ; hypoxia-inducible factor 2α ; VHL ; Von Hippel&ndash ; Lindau ; pVHL ; von Hippel Lindau tumor suppressor protein ; CODD ; C-terminal oxygen-dependent degradation domain ; 3D ; three-dimensional ; ARNT ; aryl hydrocarbon receptor nuclear translocator ; HRE ; hypoxia response element ; EPO ; erythropoietin ; VEGF ; vascular endothelial growth factor ; GLUT1 ; glucose transporter 1 ; EDN1 ; endothelin 1 ; TFDP3 ; transcription factor DP family member 3 ; NMR ; nuclear magnetic resonance ; Blastp ; protein&ndash ; protei

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

7.Fragment-based discovery of novel pentacyclic triterpenoid derivatives as cholesteryl ester transfer protein inhibitors

作者：Yongzhi Chang ; Shuxi Zhou ; Enqin Li ; Wenfeng Zhao ; Yanpeng Ji ; Xiaoan Wen ; ^{wxagj@126.com} ; Hongbin Sun ; ^{hbsun2000@yahoo.com} ; Haoliang Yuan ; ^{yhl@cpu.edu.cn}

关键词：Pentacyclic triterpenoid ; Ursolic acid ; CETP inhibitor ; Molecular modeling ; FBDD

刊名：European Journal of Medicinal Chemistry

出版年：2017

8.Kinetics of interstitial defects in α-Fe: The effect from uniaxial stress

作者：Changwoo Kang^a ; Qingyu Wang^b ; Lin Shao^a ; ^{lshao@tamu.edu}

关键词：Molecular dynamics simulations ; Strain ; Defect clustering ; Alpha Fe

刊名：Journal of Nuclear Materials

出版年：2017

9.Predicting PR EOS binary interaction parameter using readily available molecular properties

作者：Agelia M. Abudour^a ; Sayeed A. Mohammad^a ; Robert L. Robinson Jr.^a ; Khaled A.M. Gasem^a ; ^b ; ^{gasem@uwyo.edu}

关键词：Peng-Robinson equation of state ; Cubic equations of state ; Vapor-liquid equilibrium ; Generalized model ; Binary interaction parameters

刊名：Fluid Phase Equilibria

出版年：2017

10.Effects of surface orientation on lifetime of near-surface nanoscale He bubble in tungsten

作者：Jiechao Cui ; Baoqin Fu ; Zhangwen Wu ; Qing Hou ; ^{qhou@scu.edu.cn}

关键词：Molecular dynamics simulations ; He bubble ; Lifetime ; Orientation surface

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

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