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12 ta ish

Ish: Comparison of simple potential functions for simulating liquid water

  1. Rational design of ion force fields based on thermodynamic solvation properties

    Dominik Horinek, Shavkat Mamatkulov, Roland R. Netz

    MaqolaSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20097 iqtibos
    ABI

  2. 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

  3. MD Simulations of the P53 oncoprotein structure: the effect of the Arg273→His mutation on the DNA binding domain

    Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka

    MaqolaCancer-related Molecular PathwaysAdvances in Bioscience and Biotechnology20110 iqtibos
    ABI

  4. Molecular dynamics simulations of a DNA photolyase protein: High-mobility and conformational changes of the FAD molecule at low temperatures

    Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka

    MaqolaLight effects on plantsAdvances in Bioscience and Biotechnology20120 iqtibos
    ABI

  5. MD studies on conformational behavior of a DNA photolyase enzyme

    Ermuhammad Dushanov, Kholmirzo Kholmurodov, Kenji Yasuoka +1

    MaqolaLight effects on plantsPhysics of Particles and Nuclei Letters20130 iqtibos
    ABI

  6. Reconstructing Reactivity in DynamicHost-Guest Systems at Atomistic Resolution:Amide Hydrolysis Under Confinement in theCavity of a Coordination Cage

    Massimo Delle Piane, Luca Pesce, Matteo Cioni +1

    PreprintSupramolecular Chemistry and ComplexesChemRxiv20220 iqtibos
    ABI

  7. Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

    Monika Michaelis, Lorenzo Cupellini, Carl Mensch +3

    PreprintMolecular spectroscopy and chiralityChemRxiv20220 iqtibos
    ABI

  8. 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

  9. Unveiling the Borohydride Ion through Force-Field Development

    Shavkat Mamatkulov, Jakub Polák, Jamoliddin Razzokov +5

    MaqolaHydrogen Storage and MaterialsJournal of Chemical Theory and Computation20240 iqtibos
    ABI

  10. Atranorin is a novel potential candidate drug for treating myelodysplastic syndrome

    Konstantin N. Semenov, I. А. Prokopiev, Natalia V. Petukhova +12

    MaqolaSynthesis and Characterization of Heterocyclic CompoundsJournal of Molecular Liquids20240 iqtibos
    ABI

  11. 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

  12. 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

    MaqolaFree Radicals and AntioxidantsPLoS ONE20250 iqtibos
    ABI