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70 ta ish

Ish: Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  3. cclib: A library for package‐independent computational chemistry algorithms

    Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner

    Maqola200732 iqtibos
    ABI

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

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

    MaqolaOchiq kirish200918 iqtibos
    ABI

  5. Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

    А. Jumabaev, Stève–Jonathan Koyambo-Konzapa, H. Hushvaktov +7

    MaqolaThermodynamic properties of mixturesJournal of Molecular Modeling202413 iqtibos
    ABI

  6. Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2

    Maqola198312 iqtibos
    ABI

  7. Revealing Noncovalent Interactions

    Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3

    Maqola201012 iqtibos
    ABI

  8. Cancer statistics for the year 2020: An overview

    Jacques Ferlay, Murielle Colombet, Isabelle Soerjomataram +4

    Maqola202111 iqtibos
    ABI

  9. Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

    Feride Akman, Noureddine Issaoui, Aleksandr S. Kazachenko

    Maqola20209 iqtibos
    ABI

  10. Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

  11. Current and future burden of breast cancer: Global statistics for 2020 and 2040

    Melina Arnold, Eileen Morgan, Harriet Rumgay +8

    MaqolaOchiq kirish20228 iqtibos
    ABI

  12. Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate

    J.D. Deephlin Tarika, X.D. Divya Dexlin, S. Madhankumar +2

    MaqolaOchiq kirish20216 iqtibos
    ABI

  13. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

    Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1

    Maqola19936 iqtibos
    ABI

  14. Development and testing of a general amber force field

    Junmei Wang, Romain M. Wolf, James W. Caldwell +2

    Maqola20045 iqtibos
    ABI

  15. Computational protein–ligand docking and virtual drug screening with the AutoDock suite

    Stefano Forli, Ruth Huey, Michael E. Pique +3

    Maqola20164 iqtibos
    ABI

  16. Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3-carbinol

    Stève–Jonathan Koyambo-Konzapa, R. Premkumar, George Amolo +1

    MaqolaOchiq kirish20243 iqtibos
    ABI

  17. Using AutoDock for Ligand‐Receptor Docking

    Garrett M. Morris, Ruth Huey, Arthur J. Olson

    Maqola20083 iqtibos
    ABI

  18. Role of Molecular Dynamics and Related Methods in Drug Discovery

    Marco De Vivo, Matteo Masetti, Giovanni Bottegoni +1

    Maqola20163 iqtibos
    ABI

  19. Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule

    S. Sarala, S. Geetha, S. Muthu +1

    Maqola20212 iqtibos
    ABI

  20. Molecular structure, spectroscopic (FT-IR, NMR and UV–Vis), electronic properties, molecular docking, and molecular dynamics studies on novel thiazolidinone derivative: A potent breast cancer drug

    Stève–Jonathan Koyambo-Konzapa, Ali Oubella, Noureddine Issaoui +7

    Maqola20242 iqtibos
    ABI

  21. Breast cancer heterogeneity and its implication in personalized precision therapy

    Liantao Guo, Deguang Kong, Jianhua Liu +6

    Sharh maqolaOchiq kirish20232 iqtibos
    ABI

  22. MMFF VI. MMFF94s option for energy minimization studies

    Thomas A. Halgren

    Maqola19992 iqtibos
    ABI

  23. Breast Cancer: Current Molecular Therapeutic Targets and New Players

    Siddavaram Nagini

    Sharh maqola20172 iqtibos
    ABI

  24. Role of epidermal growth factor receptor in breast cancer

    Hiroko Masuda, Dongwei Zhang, Chandra Bartholomeusz +3

    Sharh maqola20122 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa2 iqtibos
    ABI