GROMACS 3.0: a package for molecular simulation and trajectory analysis

• Computational Modeling and Self-Assembly Synthesis of Borazine-Based Free-Standing Molecular-Thin Films

  2026 Langmuir article Materials Science Boron and Carbon Nanomaterials Research Open access

  1

  citations
• Monolayer nanocrystalline graphene synthesized from pyrolyzing a Langmuir monolayer of a polyaromatic hydrocarbon

  2026 Science Advances article Materials Science Graphene research and applications Open access

  2

  citations
• YetAnotherSimulationSuite.jl: An Atomic Simulation Suite in Julia

  2025 The Journal of Open Source Software article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  0

  citations
• Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

  2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access

  6

  citations
• Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene

  2022 Nature Communications article Engineering Surface Chemistry and Catalysis Open access

  15

  citations
• Research on the phase structure of Styrene-Butadiene-Styrene modified asphalt based on molecular dynamics

  2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

  34

  citations
• How Does Surface Charge Engineering of Bacillus subtilis Lipase A Improve Ionic Liquid Resistance? Lessons Learned from Molecular Dynamics Simulations

  2022 ACS Sustainable Chemistry & Engineering article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  31

  citations
• Subdiffusive-Brownian crossover in membrane proteins: a generalized Langevin equation-based approach

  2021 Biophysical Journal article Mathematics Fractional Differential Equations Solutions Open access

  16

  citations
• 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

  2

  citations
• Molecular dynamics shows complex interplay and long-range effects of post-translational modifications in yeast protein interactions

  2021 PLoS Computational Biology article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  22

  citations
• Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme

  2021 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  3

  citations
• CompassR-guided recombination unlocks design principles to stabilize lipases in ILs with minimal experimental efforts

  2021 Green Chemistry article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization

  40

  citations
• Power generation by reverse electrodialysis in a single-layer nanoporous membrane made from core–rim polycyclic aromatic hydrocarbons

  2020 Nature Nanotechnology article Engineering Membrane-based Ion Separation Techniques Open access

  222

  citations

13 results