MMPBSA.py : An Efficient Program for End-State Free Energy Calculations

• Molecular Modeling of Protein–Peptide Complexes Mimicking Factor Xa–Prothrombin Using AlphaFold-Multimer and Molecular Dynamics Simulations for Functional Prediction

  2026 Journal of Chemical Information and Modeling article Medicine Blood Coagulation and Thrombosis Mechanisms

  1

  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

  citations
• A suite of macrocyclic peptide inhibitors and substrate probes for arginine methyltransferases

  2026 Chemical Science article Biochemistry, Genetics and Molecular Biology Cancer-related gene regulation Open access

  0

  citations
• Modifications of the Prothrombin Active Site S4 Subpocket Confer Resistance to Dabigatran

  2025 Thrombosis and Haemostasis article Medicine Blood Coagulation and Thrombosis Mechanisms Open access

  1

  citations
• KIRA6 is an Effective and Versatile Mast Cell Inhibitor of IgE‐mediated Activation

  2024 European Journal of Immunology article Immunology and Microbiology Mast cells and histamine Open access

  3

  citations
• Minimally modified human blood coagulation factor X to bypass direct factor Xa inhibitors

  2024 Journal of Thrombosis and Haemostasis article Medicine Blood Coagulation and Thrombosis Mechanisms Open access cited by 1 patent

  5

  citations
• KIRA6 is an effective and versatile mast cell inhibitor of IgE-mediated activation

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Immunology and Microbiology Mast cells and histamine Open access

  0

  citations
• 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
• 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
• 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
• Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining α- l -Arabinofuranosidases

  2020 Journal of the American Chemical Society article Chemistry Carbohydrate Chemistry and Synthesis Open access

  50

  citations

11 results