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8 works

Work: CHARMM36m: an improved force field for folded and intrinsically disordered proteins

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

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

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    ArticleChemokine receptors and signalingBioinformatics Advances20242 citations
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  4. In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel

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

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

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    ArticleSynthesis and Biological EvaluationJournal of Molecular Structure20240 citations
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  7. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

    S. Mehdi Vaez Allaei, Mehriar Amininasab, Hrachya Ishkhanyan +1

    ArticleEnzyme Structure and FunctionScientific Reports20250 citations
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  8. Oxidation-induced destabilization of polymorphic α-synuclein fibrils: insights from molecular dynamics

    Tohir Vohidovich Akramov, Parthiban Marimuthu, Mukhriddin Makhkamov +3

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