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30 works

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

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

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

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

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

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

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

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

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  10. Terahertz Spectroscopy of Aqueous Solutions of Acetic Acid

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

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

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

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

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

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

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  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

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

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

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

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

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

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

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