- Structural comparison of homologous protein-RNA interfaces reveals widespread overall conservation contrasted with versatility in polar contacts
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Research Article | published 03 Dec 2024 PLOS Computational Biology
- Accurate model and ensemble refinement using cryo-electron microscopy maps and Bayesian inference
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Research Article | published 15 Jul 2024 PLOS Computational Biology
- Systematic evaluation of lecithin:cholesterol acyltransferase binding sites in apolipoproteins via peptide based nanodiscs: regulatory role of charged residues at positions 4 and 7
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Research Article | published 28 May 2024 PLOS Computational Biology
- Programming co-assembled peptide nanofiber morphology via anionic amino acid type: Insights from molecular dynamics simulations
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Research Article | published 04 Dec 2023 PLOS Computational Biology
- Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
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Research Article | published 27 Jun 2022 PLOS Computational Biology
- Dimeric allostery mechanism of the plant circadian clock photoreceptor ZEITLUPE
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Research Article | published 26 Jul 2021 PLOS Computational Biology
- Evaluation of residue-residue contact prediction methods: From retrospective to prospective
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Research Article | published 24 May 2021 PLOS Computational Biology
- How multisite phosphorylation impacts the conformations of intrinsically disordered proteins
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Research Article | published 04 May 2021 PLOS Computational Biology
- Insights on cross-species transmission of SARS-CoV-2 from structural modeling
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Research Article | published 03 Dec 2020 PLOS Computational Biology
- Cholesterol binding to the sterol-sensing region of Niemann Pick C1 protein confines dynamics of its N-terminal domain
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Research Article | published 06 Oct 2020 PLOS Computational Biology
- Large-scale, dynamin-like motions of the human guanylate binding protein 1 revealed by multi-resolution simulations
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Research Article | published 07 Oct 2019 PLOS Computational Biology
- Exploring E-cadherin-peptidomimetics interaction using NMR and computational studies
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Research Article | published 03 Jun 2019 PLOS Computational Biology
- Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase
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Research Article | published 31 Oct 2018 PLOS Computational Biology
- Structural and dynamic basis of substrate permissiveness in hydroxycinnamoyltransferase (HCT)
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Research Article | published 26 Oct 2018 PLOS Computational Biology
- Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling
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Research Article | published 10 Sep 2018 PLOS Computational Biology
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