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在“Elsevier电子期刊”中，命中：69条，耗时：0.0399815 秒

在所有数据库中总计命中：179条

1.Elucidating a chemical defense mechanism of Antarctic sponges: A computational study

作者：Sai Lakshmana Vankayala^a ; ¹ ; Fiona L. Kearns^a ; ¹ ; Bill J. Baker^a ; Joseph D. Larkin^b ; H. Lee Woodcock^a ; ^hlw@usf.edu

关键词：P450 enzyme ; Erebusinone ; Xanthurenic acid ; Homology modeling ; Molecular dynamics simulations ; Aromatic interactions

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

2.Molecular basis of the recognition of FMN by a HAD phosphatase TON_0338

作者：Rui-Juan Niu^b ; Qing-Chuan Zheng^a ; ^b ; ^{zhengqc@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Hong-Xing Zhang^b ; ^c

关键词：HAD ; haloalkaloic acid dehalogenase ; FMN ; flavin mono-nucleotide ; MD ; molecular dynamics ; RMSD ; root-mean-square deviation ; MM-GB/SA ; molecular mechanics generalized Born surface area ; RMSF ; root-mean-square fluctuation

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

3.Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening

作者：Salla I. Virtanen¹ ; ² ; Sanna P. Niinivehmas¹ ; Olli T. Pentikä ; inen ; ^{olli.t.pentikainen@jyu.fi" class="auth_mail" title="E-mail the corresponding author}

关键词：Molecular mechanics Poisson&ndash ; Boltzmann surface area (MM-PBSA) ; Molecular mechanics generalized Born surface area (MM-GBSA) ; Solvated interaction energy (SIE) ; Virtual screening ; Molecular dynamics simulation ; Progesterone receptor ; Aldose reductase 2 ; Ampc beta-lactamase ; Heat shock protein 90 ; Phosphodiesterase ; Docking ; Shape comparison

刊名：Journal of Molecular Graphics and Modelling

出版年：2015

4.Conformational transition of Aβ₄₂ inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis

作者：Exequiel E. Barrera Guisasola ; Lucas J. Gutié ; rrez ; Rodrigo E. Salcedo ; Francisco M. Garibotto ; Sebastiá ; n A. Andujar ; Ricardo D. Enriz ; Ana M. Rodrí ; guez ; ^{amrodri@unsl.edu.ar" class="auth_mail" title="E-mail the corresponding author}

关键词：Amyloid β-peptide ; Mimetic peptide inhibitor ; Molecular dynamics simulation ; MM&ndash ; GBSA analysis ; ONIOM&ndash ; QTAIM study

刊名：Computational and Theoretical Chemistry

出版年：2016

5.Pharmacophore modeling, 3D-QSAR and docking study of 2-phenylpyrimidine analogues as selective PDE4B inhibitors

作者：Naga Srinivas Tripuraneni^a ; ^b ; Mohammed Afzal Azam^a ; ^b ; ^{afzal9azam@hotmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：3D-QSAR ; 3 dimensional quantitative structure-activity relationship ; PLS ; partial least square ; RMSD ; root mean square deviation ; RMSE ; root mean square error ; SD ; standard deviation ; R2 ; correlation coefficient ; Q2 ; correlation coefficient for test set ; MM-GBSA ; Molecular Mechanics-Generalized Born Surface Area ; MD ; molecular dynamics ; Glide XP ; glide extra precision

刊名：Journal of Theoretical Biology

出版年：2016

6.Pterostilbene-mediated Nrf2 activation: Mechanistic insights on Keap1:Nrf2 interface

作者：Elango Bhakkiyalakshmi^a ; Kesavan Dineshkumar^b ; Suresh Karthik^a ; Dornadula Sireesh^c ; Waheeta Hopper^b ; Ramasamy Paulmurugan^d ; Kunka Mohanram Ramkumar^c ; ^{ramkumar.km@res.srmuniv.ac.in" class="auth_mail" title="E-mail the corresponding author}

关键词：PTS ; pterostilbene ; ARE ; antioxidant responsive element ; Keap1 ; Kelch-like ECH-associated protein-1 ; Nrf2 ; nuclear factor erythroid 2-related factor 2 ; MIN6 cells ; mouse insulinoma-6 cells ; MD ; molecular dynamics ; RMSD ; root-mean square deviation ; MM-GBSA ; Molecular Mechanics-Generalized Born Surface Area ; NQO1 ; NAD(P)H ; quinine oxidoreductase 1 ; HO-1 ; heme oxygenase 1 ; SOD ; superoxide dismutase ; GST ; glutathione S-transferase ; GPx ; glutathione peroxidase

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

7.Discovery of a new type of scaffold for the creation of novel tyrosinase inhibitors

作者：Takahiro Oyama^a ; Satoshi Takahashi^b ; Atsushi Yoshimori^b ; Tetsuya Yamamoto^b ; Akira Sato^c ; ^d ; Takanori Kamiya^a ; Hideaki Abe^a ; Takehiko Abe^a ; Sei-ichi Tanuma^c ; ^d ; ^{tanuma@rs.noda.tus.ac.jp" class="auth_mail" title="E-mail the corresponding author}

关键词：DQ ; dopaquinone ; EE ; ethyl ester ; l-DOPA ; l-3 ; 4-dihydroxyphenylalanine ; MM-GB/SA ; molecular mechanics-generalized born/surface area ; PBA ; phenylbenzoic acid ; SASA ; solvent-accessible surface area ; UV ; ultra violet ; VDW ; van der Waals

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

8.Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays

作者：Nilanjan Adhikari^a ; ^&dagger ; ; Amit K. Halder^a ; ^&dagger ; ; Sumana Mallick^b ; Achintya Saha^c ; Kishna D. Saha^b ; Tarun Jha^a ; ^{tjupharm@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：CoMFA ; comparative molecular field analysis ; CoMSIA ; comparative molecular similarity analysis ; DS ; discovery studio software ; FT-IR ; Fourier transform infrared spectroscopy ; HDAC ; histone deacetylase ; HMBC ; heteronuclear multiple bond correlation ; MMP ; matrix metalloproteinase ; MM-GBSA ; molecular mechanics combined with generalized Born and surface-area salvation ; Mp ; melting point ; MS ; mass spectroscopy ; MLR ; multiple linear regression ; NMR ; nuclear magnetic resonance ; QPLD ; quantum polarized

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

9.Farrerol inhibited angiogenesis through Akt/mTOR, Erk and Jak2/Stat3 signal pathway

作者：Fujun Dai^a ; ¹ ; ^{fjdwl@hotmail.com" class="auth_mail" title="E-mail the corresponding author} ; Lei Gao^b ; ¹ ; Yuan Zhao^a ; Chaojie Wang^a ; Songqiang Xie^c ; ^{xiesq@henu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Farrerol ; Angiogenesis ; Endothelial cells ; Signal pathway

刊名：Phytomedicine

出版年：2016

10.Identification of potential transmembrane protease serine 4 inhibitors as anti-cancer agents by integrated computational approach

作者：M. Ilamathi ; R. Hemanth ; S. Nishanth ; V. Sivaramakrishnan ; ^{sivaramakrishnan@scbt.sastra.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Tyroserleutide ; Inhibitors ; Virtual screening ; E-pharmacophore ; Hepatocellular carcinoma

刊名：Journal of Theoretical Biology

出版年：2016

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