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在“Elsevier”中，命中：1,232条，耗时：0.0390108 秒

1.A tellurium-based cathepsin B inhibitor: Molecular structure, modelling, molecular docking and biological evaluation

作者：Ignez Caracelli^a ; ¹ ; ^{ignez@ufscar.br} ; Mauricio Vega-Teijido^b ; ¹ ; ² ; Julio Zukerman-Schpector^c ; Maria H.S. Cezari^d ; José ; G.S. Lopes^e ; Luiz Juliano^d ; Paulo S. Santos^f ; Joã ; o V. Comasseto^f ; Rodrigo L.O.R. Cunha^d ; ^g ; Edward R.T. Tiekink^h

关键词：Tellurium ; Cathepsin B ; X-ray crystal structure ; Molecular modelling ; Docking ; Structure&ndash ; activity relationships

刊名：Journal of Molecular Structure

出版年：2012

2.Combination of capillary electrophoresis, molecular modelling and nuclear magnetic resonance to study the interaction mechanisms between single-isomer anionic cyclodextrin derivatives and basic drug enantiomers in a methanolic background electrolyte

作者：Anne-Catherine Servais^a ; ¹ ; ^{acservais@ulg.ac.be} ; Anne Rousseau^a ; ¹ ; Georges Dive^b ; Michel Frederich^c ; Jacques Crommen^a ; Marianne Fillet^a

关键词：Propranolol ; Bupivacaine ; Single-isomer 尾-CD derivatives ; Complex structure ; Molecular modelling ; RHF/MINI-1 and B3LYP/6-31G(d) calculations

刊名：Journal of Chromatography A

出版年：2012

3.Thermodynamics of the complexation of mono- and bis-cyclodextrin derivatives with a polarity sensitive probe: Fluorescence, Induced Circular Dichroism and molecular modelling

作者：Thais Carmona^a ; Natalia Mayordomo^a ; Katia Martina^b ; Giancarlo Cravotto^b ; Francisco Mendicuti^a ; ^{francisco.mendicuti@uah.es}

关键词：Cyclodextrins ; Fluorescence ; Circular dichroism ; Molecular Mechanics ; Molecular Dynamics ; 2 ; 6-Methyl naphthalenecarboxylate

刊名：Journal of Photochemistry and Photobiology A ; Chemistry

出版年：2012

4.Equilibrium and transport properties of CO₂ + N₂O and CO₂ + NO mixtures: Molecular simulation and equation of state modelling study

作者：V. Lachet^a ; ^{veronique.lachet@ifpen.fr} ; B. Creton^a ; T. de Bruin^a ; E. Bourasseau^b ; N. Desbiens^b ; Ø ; . Wilhelmsen^c ; M. Hammer^c

关键词：CO2 capture and storage ; VLE data ; Viscosity ; Molecular simulation ; Equation of state

刊名：Fluid Phase Equilibria

出版年：2012

5.Molecular basis of the initial platelet adhesion in arterial thrombosis: Molecular dynamics simulations

作者：Jian Li ; Lin Zhang ^{linzhang@tju.edu.cn} ; Yan Sun ; ^{ysun@tju.edu.cn}

关键词：VWF A1 domain ; GPIb伪 ; Electrostatic interactions ; Hydrophobic interactions ; Binding free energy

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

6.Calculating the Na⁺ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculation

作者：Zahed Muhammed^a ; Satoshi Arai^a ; Shinya Saijo^a ; Ichiro Yamato^a ; Takeshi Murata^c ; Atsushi Suenaga^b ; ^{atsushi.suenaga@aist.go.jp} ; ^{suenaga1214@gmail.com}

关键词：V-ATPase ; Nucleotide binding ; Molecular dynamics ; Free energy calculation ; Homology modeling

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

7.Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis l-alanine dehydrogenase

作者：Baoping Ling^a ; Min Sun^a ; Siwei Bi^a ; Zhihong Jing^a ; Yongjun Liu^b ; ^c ; ^{yongjunliu_1@sdu.edu.cn}

关键词：l-Alanine dehydrogenase ; Mycobacterium tuberculosis ; Principle component analysis ; Free energy landscape ; Molecular dynamics simulations

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

8.Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking

作者：Lei Di-wu^a ; Lin-Li Li^b ; ^{ysylilinli@sina.com.cn} ; Wen-Jing Wang^a ; Huan-Zhang Xie^b ; Jiao Yang^b ; Chun-Hui Zhang^a ; Qi Huang^a ; Lei Zhong^b ; Shan Feng^a ; Sheng-Yong Yang^a ; ^{yangsy@scu.edu.cn}

关键词：CK2 ; Bayesian categorization model ; Pharmacophore model ; Molecular docking ; Virtual screening

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

9.From in silico to in vitro: Modelling and production of Trichoderma reesei endoglucanase 1 and its mutant in Pichia pastoris

作者：Gunseli Bayram Akcapinar ; ^{gunseli@sabanciuniv.edu} ; ^{gunselibayram@gmail.com} ; Ozgur Gul ; Ugur O. Sezerman

关键词：Cellulase ; Endoglucanase ; Molecular modelling ; Site directed mutagenesis ; Trichoderma reesei ; Pichia pastoris

刊名：Journal of Biotechnology

出版年：2012

10.Exploring the structure requirement for PKC胃 inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis

作者：Yan Li^a ; ¹ ; ^{yanli@dlut.edu.cn} ; Ming Hao^a ; ¹ ; Hong Ren^b ; ^c ; Shuwei Zhang^a ; Xia Wang^d ; Ming Ma^d ; Guohui Li^c ; Ling Yang^e

关键词：Protein kinase C胃 ; CoMFA ; CoMSIA ; 3D-QSAR ; Molecular docking ; Molecular dynamics

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

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