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45 ta ish

Ish: Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

  1. Crystal structure refinement with<i>SHELXL</i>

    George M. Sheldrick

    Maqola2014162 iqtibos
    ABI

  2. <i>SHELXT</i>– Integrated space-group and crystal-structure determination

    George M. Sheldrick

    Maqola2014119 iqtibos
    ABI

  3. The Cambridge Structural Database

    Colin R. Groom, Ian Bruno, Matthew P. Lightfoot +1

    Maqola201682 iqtibos
    ABI

  4. <i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

    Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon +4

    Maqola202177 iqtibos
    ABI

  5. Molecular dynamics with coupling to an external bath

    Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren +2

    Maqola198434 iqtibos
    ABI

  6. <i>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures

    Clare F. Macrae, Ian Bruno, James A. Chisholm +7

    Maqola200832 iqtibos
    ABI

  7. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

    M Abraham, Teemu J. Murtola, Roland Schulz +4

    Maqola201530 iqtibos
    ABI

  8. Polymorphic transitions in single crystals: A new molecular dynamics method

    Michele Parrinello, A. Rahman

    Maqola198127 iqtibos
    ABI

  9. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    Maqola200723 iqtibos
    ABI

  10. Graph-set analysis of hydrogen-bond patterns in organic crystals

    Margaret C. Etter, John C. MacDonald, Joel Bernstein

    Maqola199021 iqtibos
    ABI

  11. CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

    Yang Liu, Xiaocong Yang, Jianhong Gan +3

    Maqola202217 iqtibos
    ABI

  12. The Protein Data Bank

    Helen M. Berman

    Maqola200015 iqtibos
    ABI

  13. Synthesis of the Three Mixed-ligand Metal Complexes and One Organic Salt of 3,5-Dinitrobenzoic Acid for Biopharmaceutical Optimization Through Monoethanolamine: Structures and DFT Studies of Complexes

    Avazbek B. Ibragimov, Jamshid Ashurov, Aziz B. Ibragimov +1

    MaqolaNonlinear Optical Materials ResearchJournal of Chemical Crystallography202013 iqtibos
    ABI

  14. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

    Garrett M. Morris, Ruth Huey, William Lindstrom +4

    Maqola200912 iqtibos
    ABI

  15. Synthesis, crystal structure and Hirshfeld surface analysis of hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate

    Abror Kh. Ruzmetov, Aziz B. Ibragimov, Jamshid Ashurov +3

    MaqolaCrystal structures of chemical compoundsActa Crystallographica Section E Crystallographic Communications202210 iqtibos
    ABI

  16. Conformational dimorphism in<i>o</i>-nitrobenzoic acid: alternative ways to avoid the O...O clash

    Aziz B. Ibragimov, Jamshid Ashurov, Б. Т. Ибрагимов +3

    MaqolaCrystallography and molecular interactionsActa Crystallographica Section C Structural Chemistry20169 iqtibos
    ABI

  17. Zinc-based solvents free coordination complexes: Synthesis, structures, photoluminous properties, DFT calculations and Hirshfeld surface analysis

    Hafsa Saleem, Muhammad Nadeem Akhtar, Rahman Bikas +5

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsJournal of Molecular Structure20236 iqtibos
    ABI

  18. Crystal structure of bis(triethanolamine-κ<sup>3</sup><i>N</i>,<i>O</i>,<i>O</i>′)nickel(II) bis(3-hydroxybenzoate) tetrahydrate

    Aziz B. Ibragimov

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsActa Crystallographica Section E Crystallographic Communications20166 iqtibos
    ABI

  19. Review on metal complexes with 4N-methyl (thiosemicarbazone)

    Abul Monsur Showkot Hossain, José M. Méndez‐Arriaga, Santiago Gómez‐Ruiz +6

    MaqolaMetal complexes synthesis and propertiesPolyhedron20233 iqtibos
    ABI

  20. Improved side‐chain torsion potentials for the Amber ff99SB protein force field

    Kresten Lindorff‐Larsen, Stefano Piana, Kim Palmö +4

    Maqola20103 iqtibos
    ABI

  21. ACPYPE - AnteChamber PYthon Parser interfacE

    Alan Sousa da Silva, Wim Vranken

    Maqola20122 iqtibos
    ABI

  22. From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0]

    Justin A. Lemkul

    Maqola20182 iqtibos
    ABI

  23. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

    Samuel Genheden, Ulf Ryde

    Sharh maqola20152 iqtibos
    ABI

  24. Design, Synthesis, Antifungal Activity, and Molecular Docking of Streptochlorin Derivatives Containing the Nitrile Group

    Jing‐Rui Liu, Ya Gao, Bing Jin +9

    Maqola20232 iqtibos
    ABI

  25. Evaluation of carbendazim for gene mutations in the Salmonella/Ames plate-incorporation assay: the role of aminophenazine impurities

    Awni M. Sarrif, Gail Theall Arce, David F. Krahn +2

    Maqola19942 iqtibos
    ABI