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Dive into the research topics where Tai-Sung Lee is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years
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A next-generation extendable simulation environment for affordable, accurate, and efficient free energy simulations
Lee, T.-S. (PI)
National Institute of General Medical Sciences
6/6/23 → 3/31/27
Project: Research project
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DEVELOPMENT AND APPLICATION OF A NEW QM/MM METHOD
Lee, T.-S. (PI)
National Institute of General Medical Sciences
4/1/98 → 3/31/00
Project: Research project
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A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules
Tsai, H. C., Zhang, S., Lee, T. S., Giese, T. J., Lin, C., Xu, J., Yi, Y., York, D. M., Ganguly, A. & Pan, A. C., Feb 9 2026, In: Journal of Chemical Information and Modeling. 66, 3, p. 1626-1636 11 p.Research output: Contribution to journal › Article › peer-review
Open Access -
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
He, X., Man, V. H., Yang, W., Lee, T. S. & Wang, J., Mar 25 2025, In: Journal of Chemical Theory and Computation. 21, 6, p. 3032-3043 12 p.Research output: Contribution to journal › Article › peer-review
Open Access13 Link opens in a new tab Scopus citations -
Recent Developments in Amber Biomolecular Simulations
Case, D. A., Cerutti, D. S., Cruzeiro, V. W. D., Darden, T. A., Duke, R. E., Ghazimirsaeed, M., Giambaşu, G. M., Giese, T. J., Götz, A. W., Harris, J. A., Kasavajhala, K., Lee, T. S., Li, Z., Lin, C., Liu, J., Miao, Y., Salomon-Ferrrer, R., Shen, J., Snyder, R. & Swails, J. & 11 others, , Aug 11 2025, In: Journal of Chemical Information and Modeling. 65, 15, p. 7835-7843 9 p.Research output: Contribution to journal › Article › peer-review
Open Access57 Link opens in a new tab Scopus citations -
SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations
Lee, T. S., Jahanmahin, O., Pal, S. & York, D. M., Dec 25 2025, In: Journal of Physical Chemistry B. 129, 51, p. 13063-13087 25 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Alchemical Enhanced Sampling with Optimized Phase Space Overlap
Zhang, S., Giese, T. J., Lee, T. S. & York, D. M., May 14 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3935-3953 19 p.Research output: Contribution to journal › Article › peer-review
Open Access14 Link opens in a new tab Scopus citations