搜索页_ molecular mechanics/generalized Born and surface area

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在“Elsevier电子期刊”中，命中：65条，耗时：0.1909064 秒

在所有数据库中总计命中：150条

1.Investigating molecular dynamics-guided lead optimization of EGFR inhibitors

作者：Martin J. Lavecchia^a ; ^&dagger ; ; Raimon Puig de la Bellacasa^b ; ^&dagger ; ; José ; I. Borrell^b ; Claudio N. Cavasotto^a ; ^{cnc@cavasotto-lab.net" class="auth_mail" title="E-mail the corresponding author} ; ^{ccavasotto@ibioba-mpsp-conicet.gov.ar" class="auth_mail" title="E-mail the corresponding author}

关键词：EGFR ; epidermal growth factor receptor ; MD ; molecular dynamics ; MM/GBSA ; molecular mechanics/generalized born surface area ; MM/PBSA ; molecular mechanics/Poisson&ndash ; Boltzmann surface area ; TK ; tyrosine kinase ; GAFF ; generalized amber force field ; SASA ; solvent-accessible surface area ; TKI ; tyrosine kinase inhibitor ; PDB ; Protein data bank

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

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.Two novel antimicrobial defensins from rice identified by gene coexpression network analyses

关键词：AMP ; antimicrobial peptide ; BSA ; bovine serum albumin ; CRP ; cysteine rich peptide ; DEF ; defensin ; DEFL ; defensin-like ; GST ; glutathione S-transferase ; MIC ; minimum inhibitory concentration ; MS ; mass spectrometry ; MM/PBSA ; molecular mechanics/Poisson-Boltzmann surface area ; MM/GBSA ; molecular mechanics/generalized Born and surface area ; LTP ; lipid transfer protein ; PCR ; polymerase chain reaction ; PDA ; potato dextrose agar ; SDS-PAGE ; sodium dodecyl sulfate polyacrylamide gel electrophoresis ; THION

刊名：Peptides

出版年：2016

4.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

5.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

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.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

8.Groove binding mediated structural modulation and DNA cleavage by quinoline appended chalcone derivative

作者：Himank Kumar^a ; Vinod Devaraji^b ; Rangaraj Prasath^c ; Manojkumar Jadhao^a ; Ritika Joshi^a ; Purushothaman Bhavana^c ; Sujit Kumar Ghosh^a ; ^{skghosh@chm.vnit.ac.in" class="auth_mail" title="E-mail the corresponding author} ; ^{sujitju@yahoo.co.in" class="auth_mail" title="E-mail the corresponding author}

关键词：ADMQ ; (E)-3-(anthracen-10-yl)-1-(6 ; 8-dibromo-2-methylquinolin-3-yl)prop-2-en-1 one ; ctDNA ; calf thymus DNA ; CD ; circular dichromism ; HEPES ; N-[2-hydroxyethyl] piperazine-N-[2-ethanesulphonic acid] ; PDB ; protein data bank ; OPLS ; optimized potential for liquid simulations ; MM&ndash ; GBSA ; Molecular Mechanics/Generalized Born Surface Area ; IFD ; Induced Fit Docking ; 3-HF ; 3-hydroxyflavone

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2015

9.Helix mimetics: Recent developments

作者：Andrew J. Wilson^a ; ^b ; ^{A.J.Wilson@leeds.ac.uk" class="auth_mail" title="E-mail the corresponding author}

关键词：Protein&ndash ; protein interactions ; Inhibitors ; 伪-Helix ; 伪-Helix mimetic ; Chemical biology

刊名：Progress in Biophysics and Molecular Biology

出版年：2015

10.Insight into the structural mechanism for PKB伪 allosteric inhibition by molecular dynamics simulations and free energy calculations

作者：Shi-Feng Chen ; Yang Cao ; Shuang Han ; Jian-Zhong Chen

关键词：PKB/Akt ; protein kinase B ; MD ; molecular dynamics ; PI3K ; phosphatidylinostiol-3-kinase ; PDK1 ; 3&prime ; -phosphoinositide-dependent kinase-1 ; PTEN ; phosphatase and tensin homolog ; MM/PBSA ; molecular mechanics/Poisson Boltzmann surface area ; MM/GBSA ; molecular mechanics/generalized Born surface area ; PH ; pleckstrin homology ; RMSD ; root-mean-square deviations ; SMD ; steered molecular dynamics

刊名：Journal of Molecular Graphics and Modelling

出版年：March, 2014

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