Tai-Sung Lee

18PUBLICATIONS
60CO-AUTHORS
OptimisationBiomolecular modelling and designStatistical mechanics in chemistryFormal methods for softwareComputational chemistry
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Publications (18)

|Apr 04, 2026
MINT32: A Minimum-Image INT32 Coordinate Representation for Fast and Accurate Molecular Dynamics on GPUs.

Tai-Sung Lee

|Jan 17, 2026
A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules.

Hsu-Chun Tsai, Shi Zhang, Tai-Sung Lee

|Dec 09, 2025
SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations.

Tai-Sung Lee, Omid Jahanmahin, Saikat Pal

|Jul 29, 2025
Recent Developments in Amber Biomolecular Simulations.

David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro

|Mar 11, 2025
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation.

Xibing He, Viet H Man, Wei Yang

|Sep 03, 2024
Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach.

Hsu-Chun Tsai, James Xu, Zhenyu Guo

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Frequent Collaborators

15 joint publications

Darrin M York

7 joint publications

Timothy J Giese

7 joint publications

Hsu-Chun Tsai

5 joint publications

Abir Ganguly