MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations

• Design and Development of New Dual Target Agents, Cannabinoid Subtype 2 Receptor (CB2R) Agonists, and Fatty Acid Amide Hydrolase (FAAH) Inhibitors against Neurodegeneration

  2026 Journal of Medicinal Chemistry article Medicine Cannabis and Cannabinoid Research

  0

  citations
• DNET: A Graph-Based Tool and Workflow for Dynamic Hydrogen-Bond Networks and Applications for Visual Rhodopsins

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling

  3

  citations
• On the diffusive water transport through polyelectrolyte-based membranes

  2025 Journal of Membrane Science Letters article Environmental Science Membrane Separation Technologies Open access

  7

  citations
• FESTA: A Polygon-Based Approach for Extracting Relevant Structures from Free Energy Surfaces Obtained in Molecular Simulations

  2024 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  4

  citations
• Depletion of membrane cholesterol modifies structure, dynamic and activation of Nav1.7

  2024 International Journal of Biological Macromolecules article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

  11

  citations
• Graph‐based algorithms to dissect long‐distance water‐mediated H‐bond networks for conformational couplings in GPCRs

  2024 British Journal of Pharmacology article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  14

  citations
• Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  6

  citations
• Quantifying how single dose Ad26.COV2.S vaccine efficacy depends on Spike sequence features

  2024 Nature Communications article Medicine SARS-CoV-2 and COVID-19 Research Open access

  13

  citations
• Overlay databank unlocks data-driven analyses of biomolecules for all

  2024 Nature Communications article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  38

  citations
• Structure-Based Discovery of Mouse Trace Amine-Associated Receptor 5 Antagonists

  2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  7

  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
• Ultrafast structural changes direct the first molecular events of vision

  2023 Nature article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  134

  citations
• Quantifying Membrane Curvature Sensing of Peripheral Proteins by Simulated Buckling and Umbrella Sampling

  2021 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior

  22

  citations

13 results