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在“Elsevier电子期刊”中，命中：4,340条，耗时：0.0969528 秒

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1.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

2.Bile salt induced solubilization of methylene blue: Study on methylene blue fluorescence properties and molecular mechanics calculation

作者：Susithra Selvam^a ; ^{susithra.selvam@yahoo.com} ; Ivy Sarkar^b

关键词：Methylene blue ; Sodium deoxycholate ; Sodium cholate ; Absorption ; Fluorescence spectroscopyMolecular mechanics

刊名：Journal of Pharmaceutical Analysis

出版年：2017

3.Mechanical behavior of planar borophenes: A molecular mechanics study

作者：Georgios I. Giannopoulos ; ^{georgiosigiannopoulos@gmail.com}

关键词：Boron ; 2D nanomaterial ; Nanoribbon ; Finite element ; Structural mechanics ; Fracture

刊名：Computational Materials Science

出版年：2017

4.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

5.Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects

作者：Harry F. Ridgway^a ; ^b ; ^{ridgway@vtc.net} ; John Orbell^a ; Stephen Gray^a

关键词：Å ; Angstrom ; AFM ; atomic force microscopy ; AMBER ; Assisted Model Building and Energy Refinement R. Salomon-Ferrer ; D.A. Case ; R.C. Walker ; An overview of the Amber biomolecular simulation package ; WIREs Comput. Mol. Sci. 3 (2012) 198&ndash ; 210 ; BSA ; Bovine serum albumin ; CA ; cellulose acetate ; CHARMM ; Chemistry at Harvard Molecular Mechanics ; MD code originally developed by Martin Karplus ; Harvard University ; CN ; cellulose nitrate ; CNT ; carbon nanotube ; CVFF ; Consistent Valence Force Field

刊名：Journal of Membrane Science

出版年：2017

6.Computing the binding affinity of a ligand buried deep inside a protein with the hybrid steered molecular dynamics

作者：Oscar D. Villarreal^a ; ¹ ; Lili Yu^a ; ^b ; ¹ ; Roberto A. Rodriguez^a ; Liao Y. Chen^a ; ^{Liao.Chen@utsa.edu}

关键词：Binding affinity ; Retinol-binding protein ; Ligand-protein interaction ; T4-lysozyme mutants ; Molecular dynamics

刊名：Biochemical and Biophysical Research Communications

出版年：2017

7.COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS

作者：Jan Scheffczyk ; Lorenz Fleitmann ; Annett Schwarz ; Matthias Lampe ; André ; Bardow ; Kai Leonhard ; ^{kai.leonhard@ltt.rwth-aachen.de}

关键词：Computer-aided molecular design ; Solvent design ; Extraction ; Hydroxymethylfurfural ; Phenol ; COSMO-RS

刊名：Chemical Engineering Science

出版年：2017

8.TMDOCK: An Energy-Based Method for Modeling α-Helical Dimers in Membranes

作者：Andrei L. Lomize ; ^{almz@umich.edu} ; Irina D. Pogozheva

关键词：3D ; three-dimensional ; APP ; amyloid precursor protein ; Eph ; ephrin receptor ; EFDOCK-TM ; Evolutionary-guided Fold and Dock of TransMembrane proteins ; FGFR ; fibroblast growth factor receptor ; FMAP ; folding of membrane-associated peptides ; MD ; molecular dynamics ; MM ; molecular mechanics ; PDGFRB ; platelet derived growth factor receptor beta ; PDB ; Protein Data Bank ; PPM ; Positioning of Proteins in Membranes ; RTK ; receptor tyrosine kinase ; TM ; transmembrane ; VEGFR ; vascular endothelial growth factor r

刊名：Journal of Molecular Biology

出版年：2017

9.A QM-CAMD approach to solvent design for optimal reaction rates

作者：Heiko Struebing ; Stephan Obermeier ; Eirini Siougkrou ; Claire S. Adjiman ; Amparo Galindo ; ^{a.galindo@imperial.ac.uk}

关键词：Quantum mechanics ; Computer-aided molecular design ; Surrogate model ; Phase equilibrium ; Kinetics ; Group contribution

刊名：Chemical Engineering Science

出版年：2017

10.A fast platform for simulating semi-flexible fiber suspensions applied to cell mechanics

作者：Ehssan Nazockdast^a ; ^b ; ^{ehssan@cims.nyu.edu} ; Abtin Rahimian^a ; ^{arahimian@acm.org} ; Denis Zorin^a ; ^{dzorin@cs.nyu.edu} ; Michael Shelley^a ; ^b ; ^{shelley@cims.nyu.edu}

关键词：Fluid&ndash ; structure interactions ; Semi-flexible fibers ; Fiber suspensions ; Boundary integral methods ; Slender-body theory ; Cytoskeleton ; Mitotic spindle ; Motor protein

刊名：Journal of Computational Physics

出版年：2017

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