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Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations
published 01 Nov 2023
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Assessing radiation dosimetry for microorganisms in naturally radioactive mineral springs using GATE and Geant4-DNA Monte Carlo simulations
published 12 Oct 2023
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A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives
published 12 Oct 2023
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Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer
published 12 Sep 2023
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Repurposing of approved drugs for targeting CDK4/6 and aromatase protein using molecular docking and molecular dynamics studies
published 08 Sep 2023
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Different aspects in explaining how mutations could affect the binding mechanism of receptor binding domain of SARS-CoV-2 spike protein in interaction with ACE2
published 08 Sep 2023
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Dissociation process of polyalanine aggregates by free electron laser irradiation
published 08 Sep 2023
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Probing the substrate binding modes and catalytic mechanisms of BLEG-1, a promiscuous B3 metallo-β-lactamase with glyoxalase II properties
published 06 Sep 2023
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Interaction of biomolecules with anatase, rutile and amorphous TiO2 surfaces: A molecular dynamics study
published 05 Sep 2023
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Comparative analysis of RNA secondary structure accuracy on predicted RNA 3D models
published 01 Sep 2023
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A computational approach to fighting type 1 diabetes by targeting 2C Coxsackie B virus protein with flavonoids
published 30 Aug 2023
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Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis
published 16 Aug 2023
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How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level
published 15 Aug 2023
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