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在“Elsevier电子期刊”中，命中：137条，耗时：0.1329049 秒

在所有数据库中总计命中：811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.Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the PyGBe code

作者：Christopher D. Cooper^a ; ^b ; ^{christopher.cooper@usm.cl" class="auth_mail" title="E-mail the corresponding author} ; Lorena A. Barba^c ; ^{labarba@gwu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Biomolecular electrostatics ; Protein surface interaction ; Implicit solvent ; Poisson&ndash ; Boltzmann ; Boundary element method ; Treecode ; Python ; CUDA

刊名：Computer Physics Communications

出版年：2016

3.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

4.Changes in porosity, permeability and surface area during rock dissolution: Effects of mineralogical heterogeneity

作者：Ting Min^a ; ^{min.ting@stu.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Yimin Gao^a ; ^{ymgao@mail.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Li Chen^b ; ^c ; ^{lichennht08@mail.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Qinjun Kang^c ; ^{qkang@lanl.gov" class="auth_mail" title="E-mail the corresponding author} ; Wen-wQuan Tao^b ; ^{wqtao@mail.xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Dissolution ; Mineral heterogeneity ; Reactive transport ; Hydrologic properties ; Pore-scale ; Lattice Boltzmann method

刊名：International Journal of Heat and Mass Transfer

出版年：2016

5.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

6.Energetics and Dynamics Across the Bcl-2-Regulated Apoptotic Pathway Reveal Distinct Evolutionary Determinants of Specificity and Affinity

作者：Stefan M. Ivanov¹ ; ² ; ⁴ ; Roland G. Huber¹ ; ⁴ ; Jim Warwicker² ; Peter J. Bond¹ ; ³ ; ⁵ ; ^{peterjb@bii.a-star.edu.sg" class="auth_mail" title="E-mail the corresponding author}

关键词：B-cell lymphoma-2 (Bcl-2) family ; apoptosis ; specificity ; affinity ; protein-protein interactions ; molecular dynamics (MD) simulations ; paralogs ; hotspots ; BH3 peptides ; molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) calculations

刊名：Structure

出版年：2016

7.Geometry models of porous media based on Voronoi tessellations and their porosity-permeability relations

作者：Feng Xiao ; Xiaolong Yin ; ^{xyin@mines.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Voronoi tessellation ; Porous media ; Lattice Boltzmann method ; Parallel computing ; porosity&ndash ; permeability relation ; Heterogeneity ; Fibrous media

刊名：Computers & Mathematics with Applications

出版年：2016

8.The molecular organization of the beta-sheet region in Corneous beta-proteins (beta-keratins) of sauropsids explains its stability and polymerization into filaments

作者：Matteo Calvaresi^a ; ^{matteo.calvaresi3@unibo.it" class="auth_mail" title="E-mail the corresponding author} ; Leopold Eckhart^b ; Lorenzo Alibardi^c

关键词：Reptiles ; Birds ; Corneous beta-proteins ; 3D-modeling ; Polymer formation

刊名：Journal of Structural Biology

出版年：2016

9.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

10.Transpiration cooling effect of climber greenwall with an air gap on indoor thermal environment

作者：Takuya Koyama^a ; ¹ ; Mika Yoshinaga^b ; Kei-ichiro Maeda^c ; ² ; Akira Yamauchi^a ; ^{ayama@agr.nagoya-u.ac.jp" class="auth_mail" title="E-mail the corresponding author}

关键词：AT ; ambient temperature ; C ; the Control ; CGW ; climber greenwall ; 蟽 ; Stefan&ndash ; Boltzmann constant ; 螖RL ; thermal radiation flux from leaves between in the Intact and Severed treatments ; 系 ; leaf emissivity ; GSR ; global solar radiation on a vertical south surface ; GW ; greenwall ; HGW ; herb&ndash ; shrub greenwall ; I ; the Intact treatment ; IWT ; indoor wall surface temperature ; IWTD ; indoor wall surface temperature difference ; Hl ; latent heat flux of leaves ; LAI ; leaf area index ; lv ; latent heat of va

刊名：Ecological Engineering

出版年：2015

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