Representative Publications
1.Host-guest modelling (Adv. Sci. 2026, 13, e19782; Carbohydr. Polym., 2022, 297, 120050; J. Chem. Theory Comput. 2025, 21, 241–253; J. Chem. Inf. Model., 2021, 61, 6107-6134; Phys. Chem. Chem. Phys., 2024, 26, 19887-19899)
2.Conformational fluctuations in biomolecular assemblies (CCS Chemistry, 2021, 3, 1026-1039; J. Chem. Inf. Model., 2019, 59, 2980-2994; Phys. Chem. Chem. Phys., 2022, 24, 8800-8819)
3.Protein-X interaction (J. Chem. Phys., 2017, 146, 124124; Cell Discovery 2024, 10 (1), 123; Int. J. Biol. Macromol., 2024, 134289)
4.Novel Solvents (arXiv preprint arXiv:2511.11257 2025)