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Работы, на которые ссылается эта работа

Работ: 70

Работа: 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

    Статья2011Цитирований: 110
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Статья1996Цитирований: 77
    ABI

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

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

    Статья2007Цитирований: 27
    ABI

  4. Comparison of simple potential functions for simulating liquid water

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

    Статья1983Цитирований: 12
    ABI

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

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

    Статья2009Цитирований: 12
    ABI

  6. Cancer statistics for the year 2020: An overview

    Jacques Ferlay, Murielle Colombet, Isabelle Soerjomataram +4

    Статья2021Цитирований: 10
    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

    Статья2020Цитирований: 9
    ABI

  8. Revealing Noncovalent Interactions

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

    Статья2010Цитирований: 9
    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

    СтатьяThermodynamic properties of mixturesJournal of Molecular Modeling2024Цитирований: 8
    ABI

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

    Michał H. Jamróz

    Статья2013Цитирований: 8
    ABI

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

    Melina Arnold, Eileen Morgan, Harriet Rumgay +8

    Статья2022Цитирований: 8
    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

    Статья1993Цитирований: 6
    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

    Статья2021Цитирований: 5
    ABI

  14. Development and testing of a general amber force field

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

    Статья2004Цитирований: 5
    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

    Статья2024Цитирований: 3
    ABI

  16. Using AutoDock for Ligand‐Receptor Docking

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

    Статья2008Цитирований: 3
    ABI

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

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

    Статья2016Цитирований: 3
    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

    Статья2021Цитирований: 2
    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

    Статья2024Цитирований: 2
    ABI

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

    Liantao Guo, Deguang Kong, Jianhua Liu +6

    Обзорная статья2023Цитирований: 2
    ABI

  21. MMFF VI. MMFF94s option for energy minimization studies

    Thomas A. Halgren

    Статья1999Цитирований: 2
    ABI

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

    Siddavaram Nagini

    Обзорная статья2017Цитирований: 2
    ABI

  23. Role of epidermal growth factor receptor in breast cancer

    Hiroko Masuda, Dongwei Zhang, Chandra Bartholomeusz +3

    Обзорная статья2012Цитирований: 2
    ABI

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

    Marco De Vivo, Matteo Masetti, Giovanni Bottegoni +1

    Статья2016Цитирований: 2
    ABI

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

    James Maier, Carmenza Martinez, Koushik Kasavajhala +3

    Статья2015Цитирований: 2
    ABI