Peptide Folding: When Simulation Meets Experiment

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  2024 The EMBO Journal article Medicine Drug Transport and Resistance Mechanisms Open access

  10

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• The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans

  2021 International Journal of Molecular Sciences article Biochemistry, Genetics and Molecular Biology Proteoglycans and glycosaminoglycans research Open access

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• The two redox states of the human NEET proteins’ [2Fe–2S] clusters

  2021 JBIC Journal of Biological Inorganic Chemistry article Energy Metalloenzymes and iron-sulfur proteins Open access

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• Determining structure and action mechanism of LBF14 by molecular simulation

  2021 Journal of Biomolecular Structure and Dynamics article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

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• The Effects of Different Glycosaminoglycans on the Structure and Aggregation of the Amyloid-β (16–22) Peptide

  2021 The Journal of Physical Chemistry B article Medicine Alzheimer's disease research and treatments

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• Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

  2021 Chemical Science article Medicine Alzheimer's disease research and treatments Open access

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• Different Force Fields Give Rise to Different Amyloid Aggregation Pathways in Molecular Dynamics Simulations

  2020 Journal of Chemical Information and Modeling article Medicine Alzheimer's disease research and treatments

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• Different force fields give rise to different amyloid aggregation pathways in molecular dynamics simulations

  2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Alzheimer's disease research and treatments

  4

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• Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods

  16

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• Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

  2020 International Journal of Molecular Sciences article Medicine Parkinson's Disease Mechanisms and Treatments Open access

  12

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10 results