Developing a molecular dynamics force field for both folded and disordered protein states

• Phosphorylation-Regulated Conformational Diversity and Topological Dynamics of an Intrinsically Disordered Nuclear Receptor

  2025 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  6

  citations
• Polyglutamine expansion induced dynamic misfolding of androgen receptor

  2025 Protein Science article Neuroscience Genetic Neurodegenerative Diseases Open access

  1

  citations
• Polyglutamine expansion induced dynamic misfolding of Androgen Receptor

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Neuroscience Genetic Neurodegenerative Diseases Open access

  0

  citations
• Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution

  2024 Journal of Chemical Information and Modeling article Medicine Parkinson's Disease Mechanisms and Treatments Open access

  12

  citations
• Phosphorylation regulated conformational diversity and topological dynamics of an intrinsically disordered nuclear receptor

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  0

  citations
• SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories

  2023 Biology article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  4

  citations
• Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution

  2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Parkinson's Disease Mechanisms and Treatments Open access

  2

  citations
• Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein

  2022 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  10

  citations
• 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

  69

  citations
• Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions

  2021 Progress in molecular biology and translational science book-chapter Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  27

  citations
• 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

  124

  citations
• 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

  citations
• Unfolding the prospects of computational (bio)materials modeling

  2020 The Journal of Chemical Physics article Decision Sciences Scientific Computing and Data Management Open access

  10

  citations
• 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

  citations

14 results