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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

    Maqola2011110 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

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

    Maqola200727 iqtibos
    ABI

  4. Comparison of simple potential functions for simulating liquid water

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

    Maqola198312 iqtibos
    ABI

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

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

    Maqola200912 iqtibos
    ABI

  6. Cancer statistics for the year 2020: An overview

    Jacques Ferlay, Murielle Colombet, Isabelle Soerjomataram +4

    Maqola202110 iqtibos
    ABI

  7. 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, Аleksandr S. Kazachenko

    Maqola20209 iqtibos
    ABI

  8. Revealing Noncovalent Interactions

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

    Maqola20109 iqtibos
    ABI

  9. 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 Modeling20248 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

    Maqola20228 iqtibos
    ABI

  12. 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

  13. 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

    Maqola20215 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. 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

    Maqola20243 iqtibos
    ABI

  16. Using AutoDock for Ligand‐Receptor Docking

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

    Maqola20083 iqtibos
    ABI

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

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

    Maqola20163 iqtibos
    ABI

  18. 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

  19. 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

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

    Liantao Guo, Deguang Kong, Jianhua Liu +6

    Sharh maqola20232 iqtibos
    ABI

  21. MMFF VI. MMFF94s option for energy minimization studies

    Thomas A. Halgren

    Maqola19992 iqtibos
    ABI

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

    Siddavaram Nagini

    Sharh maqola20172 iqtibos
    ABI

  23. Role of epidermal growth factor receptor in breast cancer

    Hiroko Masuda, Dongwei Zhang, Chandra Bartholomeusz +3

    Sharh maqola20122 iqtibos
    ABI

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

    Marco De Vivo, Matteo Masetti, Giovanni Bottegoni +1

    Maqola20162 iqtibos
    ABI

  25. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

    James Maier, Carmenza Martinez, Koushik Kasavajhala +3

    Maqola20152 iqtibos
    ABI