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Иш: 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

    Мақола2011110 иқтибос
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    ABI

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

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

    Мақола200727 иқтибос
    ABI

  4. Comparison of simple potential functions for simulating liquid water

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

    Мақола198312 иқтибос
    ABI

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

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

    Мақола200912 иқтибос
    ABI

  6. Cancer statistics for the year 2020: An overview

    Jacques Ferlay, Murielle Colombet, Isabelle Soerjomataram +4

    Мақола202110 иқтибос
    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

    Мақола20209 иқтибос
    ABI

  8. Revealing Noncovalent Interactions

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

    Мақола20109 иқтибос
    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

    МақолаThermodynamic properties of mixturesJournal of Molecular Modeling20248 иқтибос
    ABI

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

    Michał H. Jamróz

    Мақола20138 иқтибос
    ABI

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

    Melina Arnold, Eileen Morgan, Harriet Rumgay +8

    Мақола20228 иқтибос
    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

    Мақола19936 иқтибос
    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

    Мақола20215 иқтибос
    ABI

  14. Development and testing of a general amber force field

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

    Мақола20045 иқтибос
    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

    Мақола20243 иқтибос
    ABI

  16. Using AutoDock for Ligand‐Receptor Docking

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

    Мақола20083 иқтибос
    ABI

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

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

    Мақола20163 иқтибос
    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

    Мақола20212 иқтибос
    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

    Мақола20242 иқтибос
    ABI

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

    Liantao Guo, Deguang Kong, Jianhua Liu +6

    Шарҳ мақола20232 иқтибос
    ABI

  21. MMFF VI. MMFF94s option for energy minimization studies

    Thomas A. Halgren

    Мақола19992 иқтибос
    ABI

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

    Siddavaram Nagini

    Шарҳ мақола20172 иқтибос
    ABI

  23. Role of epidermal growth factor receptor in breast cancer

    Hiroko Masuda, Dongwei Zhang, Chandra Bartholomeusz +3

    Шарҳ мақола20122 иқтибос
    ABI

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

    Marco De Vivo, Matteo Masetti, Giovanni Bottegoni +1

    Мақола20162 иқтибос
    ABI

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

    James Maier, Carmenza Martinez, Koushik Kasavajhala +3

    Мақола20152 иқтибос
    ABI