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Works citing this work

77 works

Work: VMD: Visual molecular dynamics

  1. Investigating the effect of volume fraction on Brownian displacement, thermophoresis, and thermal behavior of graphene/water nanofluid by molecular dynamics simulation

    Bingchen Lin, Ali B.M. Ali, Shahram Babadoust +5

    ArticleNanofluid Flow and Heat TransferInternational Communications in Heat and Mass Transfer20250 citations
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  2. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

    S. Mehdi Vaez Allaei, Mehriar Amininasab, Hrachya Ishkhanyan +1

    ArticleEnzyme Structure and FunctionScientific Reports20250 citations
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  3. Intermolecular Dynamics of Aniline in Ethyl Acetate: A Raman Spectroscopy and DFT Approach

    А. Jumabaev, Bekzod Khudaykulov, H. Hushvaktov +5

    ArticleThermodynamic properties of mixturesJournal of Physical Organic Chemistry20250 citations
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  4. First-principle calculations for adsorption of toxic metal atoms on B4C5N3 nanosheets

    Bhishma Karki, Ali B.M. Ali, Egambergan Khudoynazarov +8

    ArticleBoron and Carbon Nanomaterials ResearchMaterials Chemistry and Physics20250 citations
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  5. Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis

    Valentine Chikaodili Anadebe, Collince Omondi Awere, Abhinay Thakur +7

    ArticleCorrosion Behavior and InhibitionJournal of Molecular Graphics and Modelling20250 citations
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  6. Branched [4]Phenylene molecular unit for adsorption, removal, and selective sensing of toxic and volatile gases: Insights from DFT and TD-DFT analyses

    Bhishma Karki, Ali B.M. Ali, Egambergan Khudoynazarov +8

    ArticleCovalent Organic Framework ApplicationsMaterials Chemistry and Physics20250 citations
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  7. Non-covalent interactions in binary mixtures of sulfamic acid and methylurea

    Utkirjon Holikulov, Аleksandr S. Kazachenko, Noureddine Issaoui +2

    ArticleThermodynamic properties of mixturesJournal of Molecular Liquids20250 citations
    ABI

  8. Synthesis, X‐ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2‐Aminobenzoxazole

    Surayyo R. Razzaqova, Sabir Ali Siddique, Jamoliddin N. Todjiyev +12

    ArticleMetal complexes synthesis and propertiesChemistrySelect20250 citations
    ABI

  9. Formation of Hydrogen Bonding Network of Ethylurea-Ammonium Sulfamate Complexes

    Bekzod Khudaykulov, Utkirjon Holikulov, Аleksandr S. Kazachenko +3

    ArticleChemical Thermodynamics and Molecular StructureJournal of Computational Biophysics and Chemistry20250 citations
    ABI

  10. New FTIR and DFT Study of (CH3)2CO ··· HCl Hydrogen-Bonded Complex

    G. Nurmurodova, I. Doroshenko, G. Murоdоv +1

    ArticleCrystallography and molecular interactionsUkrainian Journal of Physics20250 citations
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  11. Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

    Stève–Jonathan Koyambo-Konzapa, Berthelot Saïd Duvalier Ramlina Vamhindi, Bekzod Khudaykulov +5

    ArticleFree Radicals and AntioxidantsPLoS ONE20250 citations
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  12. Effects of Commensurability on Stick and Slip Conditions at Solid–Fluid Interface

    Vadym Borysiuk, M. A. Popov, Valentin L. Popov

    ArticleForce Microscopy Techniques and ApplicationsLubricants20250 citations
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  13. The effect of cysteine oxidation on conformational changes of SARS-CoV-2 spike protein using atomistic simulations

    Maryam Ghasemitarei, Hoda Taeb, Tayebeh Ghorbi +3

    ArticleSARS-CoV-2 and COVID-19 ResearchScientific Reports20250 citations
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  14. Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study

    Utkirjon Holikulov, Аleksandr S. Kazachenko, Noureddine Issaoui +5

    ArticleMethane Hydrates and Related PhenomenaJournal of Computational Biophysics and Chemistry20250 citations
    ABI

  15. Permeation behavior of CO2, H2S, and CH in imidazolium-based ionic liquids: A molecular dynamics study

    Akbar Kodirov, Mohamed Kheireddine Aroua, Jamoliddin Razzokov

    ArticleIonic liquids properties and applicationsComputational and Theoretical Chemistry20250 citations
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  16. Molecular dynamics insights into the redox effects on PD-1/PD-L1 and PD-1/PD-L2 interactions

    Rasulbek Mashalov, Zulfizar Toshpulatova, Zhitong Chen +1

    ArticlePlasma Applications and DiagnosticsScientific Reports20250 citations
    ABI

  17. Intermolecular interactions in acetate esters: a Raman spectroscopy and theoretical analysis of the non-coincidence effect

    Shavkatjon Yormatov, Utkirjon Holikulov, А. Jumabaev +4

    ArticleSpectroscopy and Quantum Chemical StudiesMonatshefte für Chemie - Chemical Monthly20250 citations
    ABI

  18. rac-Diethyl-4-methyl-2-phenyl-6-(2-carbamothioylhydrazineylidene)cyclohex-4-en-1,3-dicarboxylate: Synthesis, characterization and computational studies

    Elizaveta V. Panova, Bakhtiyor Ganiev, N. G. Sevinchov +3

    ArticleMetal complexes synthesis and propertiesJournal of Molecular Structure20250 citations
    ABI

  19. Structurally Intelligent Recognition and Enrichment of Photo‐Responsive Dual‐Monomer Imprinted Polymers for β‐Sitosterol in <i>Camellia</i> Oil

    Yuling Chen, Yunong Tian, Jiahao Ouyang +4

    ArticleCholesterol and Lipid MetabolismPolymer Engineering and Science20250 citations
    ABI

  20. Enhancing Immune Cell Activation through Cold Atmospheric Plasma: Disruption of PD-1/PD-L1/PD-L2 Immune Checkpoints via Molecular Dynamics

    Mashalov Rasulbek, Zulfizar Toshpulatova, Zhitong Chen +1

    PreprintPlasma Applications and DiagnosticsbioRxiv (Cold Spring Harbor Laboratory)20250 citations
    ABI

  21. DFT Insights into the Adsorption Mechanisms and Electronic Modulation of α-Phographene Toward Metal and Molecular Species: From Physisorption to Quasi Covalent Binding

    Qamar Abuhassan, Ahmed Kareem Obaid Aldulaimi, Omayma Salim Waleed +8

    ArticleGraphene research and applicationsJournal of Inorganic and Organometallic Polymers and Materials20260 citations
    ABI

  22. Synthesis, crystal structures, DFT calculations, and hirshfeld surface analysis of tris(quinolin-8-olato-κ²N,O)cobalt(III) acetic acid monosolvate and Bis(μ-quinolin-8-olato-κ²N,O)diaquabis(nitrato-κ²O,O′)dinickel(II) complexes

    Yusufjon Nazarov, Khayit Kh. Turaev, Sherzod A. Kasimov +6

    ArticleMetal complexes synthesis and propertiesJournal of Molecular Structure20260 citations
    ABI

  23. Discriminative adsorption and sensing of air pollutants for public health by graphdiyne: irreversible adsorption and selectivity toward NO2 revealed by DFT

    Bhishma Karki, Ali B.M. Ali, G. PadmaPriya +8

    ArticleGas Sensing Nanomaterials and SensorsMaterials Chemistry and Physics20260 citations
    ABI

  24. Selective gas sensing and electronic response of Al-decorated phographene (Al-d-PHOG) nanosheets: Insights from DFT and electron density analyses

    Bhishma Karki, Ahmed Aldulaimi, Omayma Salim Waleed +8

    ArticleGas Sensing Nanomaterials and SensorsMaterials Chemistry and Physics20260 citations
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  25. DFT, spectroscopic and MD insights into teneligliptin (TLG) adsorption on Cu3 and Cu(111): Implications for SERS sensing and drug-metal interfaces

    Jamelah S. Al-Otaib, Y. Sheena Mary, Mirjalol Ismoilov +2

    ArticleGold and Silver Nanoparticles Synthesis and ApplicationsSpectrochimica Acta Part A Molecular and Biomolecular Spectroscopy20260 citations
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