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30 ta ish

Ish: GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

  1. Oxidative damage to hyaluronan–CD44 interactions as an underlying mechanism of action of oxidative stress-inducing cancer therapy

    Maksudbek Yusupov, Angela Privat‐Maldonado, Rodrigo M. Cordeiro +5

    MaqolaProteoglycans and glycosaminoglycans researchRedox Biology202110 iqtibos
    ABI

  2. Effect of Electric Field on α-Synuclein Fibrils: Revealed by Molecular Dynamics Simulations

    Jamoliddin Razzokov, Sunnatullo Fazliev, Mukhriddin Makhkamov +3

    MaqolaParkinson's Disease Mechanisms and TreatmentsInternational Journal of Molecular Sciences20235 iqtibos
    ABI

  3. Structural and Optical Characteristics of Aqueous Solutions of Acetic Acid

    Shukur Gofurov, Urol Kudratovich Makhmanov, А. М. Коххаров +1

    MaqolaSpectroscopy and Quantum Chemical StudiesApplied Spectroscopy20194 iqtibos
    ABI

  4. Understanding the effect of nitrosylation on dynamics of human epidermal growth factor: a <i>µ</i>s simulation study

    Jamoliddin Razzokov, Sunnatullo Fazliev, Dinora Erkinova +2

    MaqolaHemoglobin structure and functionJournal of Physics D Applied Physics20224 iqtibos
    ABI

  5. Inorganic polyphosphate regulates functions of thymocytes via activation of P2X purinoreceptors

    Kamila S. Nebesnaya, Albert R. Makhmudov, Khondamir R Rustamov +6

    MaqolaAdenosine and Purinergic SignalingBiochimica et Biophysica Acta (BBA) - General Subjects20234 iqtibos
    ABI

  6. Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification

    Sana Kari, Akshaya Murugesan, Ramesh Thiyagarajan +5

    MaqolaReceptor Mechanisms and SignalingBiomedicine & Pharmacotherapy20233 iqtibos
    ABI

  7. MSA clustering enhances AF-Multimer’s ability to predict conformational landscapes of protein–protein interactions

    Khondamir R Rustamov, Artyom Y. Baev

    MaqolaChemokine receptors and signalingBioinformatics Advances20242 iqtibos
    ABI

  8. Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations

    Maryam Ghasemitarei, Angela Privat‐Maldonado, Maksudbek Yusupov +3

    MaqolaSARS-CoV-2 and COVID-19 ResearchJournal of Chemical Information and Modeling20212 iqtibos
    ABI

  9. Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study

    Maria C. Oliveira, Maksudbek Yusupov, Annemie Bogaerts +1

    MaqolaLipid Membrane Structure and BehaviorArchives of Biochemistry and Biophysics20222 iqtibos
    ABI

  10. Terahertz Spectroscopy of Aqueous Solutions of Acetic Acid

    Dilbar Bozorova, Ш. П. Гофуров, А. М. Коххаров +1

    MaqolaAdvanced Chemical Sensor TechnologiesJournal of Applied Spectroscopy20212 iqtibos
    ABI

  11. Low-temperature and high-rate Zn metal batteries enabled by mitigating Zn2+ concentration polarization

    Jiawei Wang, Qiaonan Zhu, Feng Li +6

    MaqolaAdvanced battery technologies researchChemical Engineering Journal20221 iqtibos
    ABI

  12. In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel

    Mahsa Rezaei, Maryam Ghasemitarei, Jamoliddin Razzokov +3

    MaqolaIon channel regulation and functionArchives of Biochemistry and Biophysics20231 iqtibos
    ABI

  13. Exploring α-synuclein stability under the external electrostatic field: Effect of repeat unit

    Javokhir Khursandov, Rasulbek Mashalov, Mukhriddin Makhkamov +3

    MaqolaParkinson's Disease Mechanisms and TreatmentsJournal of Structural Biology20241 iqtibos
    ABI

  14. Investigation of Structural Mechanisms Underlying p53 Dysfunction Caused by 148 Missense Mutations Using AlphaFold3 and Molecular Dynamics Simulations

    Khondamir R Rustamov, Jamoliddin Razzokov, Artyom Y. Baev

    MaqolaCancer-related Molecular PathwaysJournal of Chemical Information and Modeling20251 iqtibos
    ABI

  15. Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase

    Farah Anjum, Taj Mohammad, Abdulraheem Ali Almalki +3

    MaqolaCancer Mechanisms and TherapyOMICS A Journal of Integrative Biology20210 iqtibos
    ABI

  16. Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability

    Attila Kovács, Maksudbek Yusupov, Iris Cornet +2

    MaqolaIonic liquids properties and applicationsJournal of Molecular Liquids20220 iqtibos
    ABI

  17. Elucidating the Interactions of Fluoxetine with Human Transferrin Employing Spectroscopic, Calorimetric, and <i>In Silico</i> Approaches: Implications of a Potent Alzheimer’s Drug

    Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi +5

    MaqolaAnalytical Chemistry and ChromatographyACS Omega20220 iqtibos
    ABI

  18. Into the Dynamics of Rotaxanes at Atomistic Resolution

    Luigi Leanza, Claudio Perego, Luca Pesce +3

    PreprintSupramolecular Chemistry and ComplexesChemRxiv20230 iqtibos
    ABI

  19. Into the Dynamics of Rotaxanes at Atomistic Resolution

    Luigi Leanza, Claudio Perego, Luca Pesce +3

    PreprintSupramolecular Chemistry and ComplexesChemRxiv20230 iqtibos
    ABI

  20. On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

    Charly Empereur‐mot, Kasper B. Pedersen, Cristina Caruso +5

    PreprintLipid Membrane Structure and BehaviorChemRxiv20230 iqtibos
    ABI

  21. New quinoxaline-oxadiazole hybrids as tubulin inhibitors: Synthesis, cytotoxicity, and molecular dynamics simulations

    Bangar Reddy Vancha, Mandapalli Sreeshitha, Kamala Prasad Vasikarla +6

    MaqolaSynthesis and Biological EvaluationJournal of Molecular Structure20240 iqtibos
    ABI

  22. A high-energy-density aqueous dual-ion anode-free Zn battery under cryogenic conditions

    Yanmei Li, Qiaonan Zhu, Liwei Cheng +6

    MaqolaAdvanced battery technologies researchEnergy storage materials20250 iqtibos
    ABI

  23. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

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

    MaqolaEnzyme Structure and FunctionScientific Reports20250 iqtibos
    ABI

  24. The effect of cysteine oxidation on conformational changes of SARS-CoV-2 spike protein using atomistic simulations

    Maryam Ghasemitarei, Hoda Taeb, Tayebeh Ghorbi +3

    MaqolaSARS-CoV-2 and COVID-19 ResearchScientific Reports20250 iqtibos
    ABI

  25. Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

    Zebo Azatovna Boltayeva, Б. Т. Ибрагимов, A. G. Eshimbetov +10

    MaqolaPhenothiazines and Benzothiazines Synthesis and ActivitiesStructural Chemistry20250 iqtibos
    ABI