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16 ta ish

Ish: Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

  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. An orientational graphene/bamboo evaporator for efficient solar-powered steam generation and desalination

    Qian Feng, Jiarui Lu, Zhangmin Wan +5

    MaqolaSolar-Powered Water Purification MethodsChemical Engineering Journal20242 iqtibos
    ABI

  4. Understanding Osaka mutation polymorphic Aβ fibril response to static and oscillating electric fields: insights from computational modeling

    Mukhriddin Makhkamov, Artyom Y. Baev, Erkin Kurganov +1

    MaqolaAlzheimer's disease research and treatmentsScientific Reports20242 iqtibos
    ABI

  5. 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

  6. Water-separated ion pairs cause the slow dielectric mode of magnesium sulfate solutions

    Shavkat Mamatkulov, Klaus F. Rinne, Richard Buchner +2

    MaqolaSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20181 iqtibos
    ABI

  7. 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

  8. The Absorption Mechanisms of CO2, H2S and CH4 Molecules in [EMIM][SCN] and [EMIM][DCA] Ionic Liquids: A Computational Insight

    Akbar Kodirov, Davronjon Abduvokhidov, Shavkat Mamatkulov +2

    MaqolaIonic liquids properties and applicationsFluid Phase Equilibria20241 iqtibos
    ABI

  9. 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

  10. Prediction of the structure of a silk-like protein in oligomeric states using explicit and implicit solvent models

    Jamoliddin Razzokov, Saber Naderi, Paul van der Schoot

    MaqolaProtein Structure and DynamicsSoft Matter20141 iqtibos
    ABI

  11. Disruption of conserved polar interactions causes a sequential release of Bim mutants from the canonical binding groove of Mcl1

    Parthiban Marimuthu, Jamoliddin Razzokov, G. Eshonqulov

    MaqolaCell death mechanisms and regulationInternational Journal of Biological Macromolecules20201 iqtibos
    ABI

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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