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8 ta ish

Ish: Canonical dynamics: Equilibrium phase-space distributions

  1. Unraveling the permeation of reactive species across nitrated membranes by computer simulations

    Maria C. Oliveira, Maksudbek Yusupov, Rodrigo M. Cordeiro +1

    MaqolaNanoplatforms for cancer theranosticsComputers in Biology and Medicine20213 iqtibos
    ABI

  2. 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

  3. Annealing of radiation damage in Si. A molecular dynamics study

    Cristian D. Denton, V. Konoplev, A. Gras-Martí +1

    MaqolaSilicon and Solar Cell TechnologiesRadiation effects and defects in solids19970 iqtibos
    ABI

  4. Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus

    Yasir Ali, Azmat Ali Khan, Amer M. Alanazi +4

    MaqolaPoxvirus research and outbreaksMolecular Diversity20240 iqtibos
    ABI

  5. Effectiveness of <i>ab initio</i> molecular dynamics in simulating EXAFS spectra from layered systems

    F. D’Acapito, M. A. Rehman

    MaqolaChalcogenide Semiconductor Thin FilmsJournal of Synchrotron Radiation20240 iqtibos
    ABI

  6. Crystal phase transformation controlling crack propagation and interaction between cracks: A molecular dynamics simulation in <i>α</i> -Fe

    Mohammad Nourbakhsh, Ali Pourkamali Anaraki, Javad Kadkhodapour +2

    MaqolaMicrostructure and mechanical propertiesJournal of Applied Physics20250 iqtibos
    ABI

  7. 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

  8. Computer modeling of the adsorption of C20 fullerene molecules on reconstructed silicon Si(001) 2 × 1 and Si(111) 7 × 7 surfaces

    I. Z. Urolov, I. D. Yadgarov, I. R. Bekpulatov +1

    MaqolaFullerene Chemistry and ApplicationsTheoretical Chemistry Accounts20260 iqtibos
    ABI