Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

• Oppositely Charged Homopolypeptides Form Ordered Helix Assemblies With Hierarchical Structure

  2026 Small article Materials Science Supramolecular Self-Assembly in Materials Open access

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  citations
• Decoding Cancer-Associated Mutations in DNA Polymerase η through Atomistic Simulations

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology DNA Repair Mechanisms Open access

  0

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• From Atoms to Neuronal Spikes: A Multiscale Simulation Framework

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

  0

  citations
• From Atoms to Neuronal Spikes: A Multi-Scale Simulation Framework

  2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

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  citations
• Influence of ionic liquids on enzymatic asymmetric carboligations

  2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  0

  citations
• Influence of ionic liquids on enzymatic asymmetric carboligations

  2025 Computational and Structural Biotechnology Journal article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  0

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  58

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

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• Loading and co-solvent-triggered release of okanin, a C4 plant key enzyme inhibitor, into/from functional microgels

  2023 Chemical Engineering Journal article Engineering Polymer-Based Agricultural Enhancements Open access

  4

  citations
• Loading and Co-Solvent-Triggered Release of Okanin into/from Functional Microgels for Potential Plant Protection

  2022 ChemRxiv preprint Engineering Polymer-Based Agricultural Enhancements Open access

  0

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• Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides

  2022 ACS Applied Materials & Interfaces article Materials Science Polymer Surface Interaction Studies

  20

  citations
• Rational design yields molecular insights on leaf binding of the anchor peptide Macaque Histatin

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Materials Science Polymer Surface Interaction Studies Open access

  2

  citations
• Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways

  2021 Computational and Structural Biotechnology Journal article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  21

  citations
• Can constraint network analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase

  2020 Computational and Structural Biotechnology Journal article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  12

  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
• Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A

  2020 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  32

  citations

17 results