Rethinking Metadynamics: From Bias Potentials to Probability Distributions

• Unraveling A4GALT Mechanism and Its Modulation With Adamantyl‐Galactosylceramide Analogues: Advancing Fabry Disease Therapeutic Strategies

  2026 Angewandte Chemie International Edition article Medicine Lysosomal Storage Disorders Research Open access

  1

  citations
• Unraveling A4GALT Mechanism and Its Modulation With Adamantyl‐Galactosylceramide Analogues: Advancing Fabry Disease Therapeutic Strategies

  2026 Angewandte Chemie article Medicine Lysosomal Storage Disorders Research Open access

  0

  citations
• Exploring chemistry and catalysis by biasing skewed distributions via deep learning

  2026 Nature Communications article Materials Science Machine Learning in Materials Science Open access

  2

  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
• Effective data-driven collective variables for free energy calculations from metadynamics of paths

  2024 PNAS Nexus article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  11

  citations
• Catalytic Ring-Opening Polymerisation of Cyclic Ethylene Carbonate: Importance of Elementary Steps for Determining Polymer Properties Revealed via DFT-MTD Simulations Validated Using Kinetic Measurements

  2023 Polymers article Materials Science biodegradable polymer synthesis and properties Open access

  2

  citations
• Free energies at QM accuracy from force fields via multimap targeted estimation

  2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access

  19

  citations
• Multimap targeted free energy estimation

  2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• A DFT-metadynamics study disclosing key properties of ring-opening polymerization catalysts to produce polyethercarbonate polyols from cyclic ethylene carbonate as part of an emerging CCU technology

  2023 Physical Chemistry Chemical Physics article Chemical Engineering Carbon dioxide utilization in catalysis Open access

  5

  citations
• Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors

  2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access

  28

  citations
• Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

  2021 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

  45

  citations
• Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution

  2021 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  24

  citations
• Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  4

  citations
• An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  1

  citations

14 results