PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models

• 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
• Global Dynamic Design (GDD) Empowers Cytochrome P450s for Improved Catalytic Performance

  2025 ACS Sustainable Chemistry & Engineering article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  2

  citations
• Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters

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

  10

  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
• Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Drug Transport and Resistance Mechanisms Open access

  2

  citations
• Deep learning guided enzyme engineering of Thermobifida fusca cutinase for increased PET depolymerization

  2023 CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  37

  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
• A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics

  2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

  5

  citations
• Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly( N -vinylcaprolactam) in Aqueous Solution

  2020 Macromolecules article Chemistry Advanced Physical and Chemical Molecular Interactions

  8

  citations
• Polymerization and editing modes of a high-fidelity DNA polymerase are linked by a well-defined path

  2020 Nature Communications article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  71

  citations

11 results