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T

Tai‐Sung Lee

Rutgers University New Brunswick

36H-index
95Paper Count
1.6WCitation Count
Published Papers 53
Publication Date
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MINT32: A Minimum-Image INT32 Coordinate Representation for Fast and Accurate Molecular Dynamics on GPUs
errJournal of Chemical Information and Modeling
IF5.3
err2026-04-04
err0
errOAAI
errTai-Sung Lee
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A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules
errJournal of Chemical Information and Modeling
IF5.3
err2026-01-01
err0
PREAI
errTsai, Hsu-Chun; Zhang, Shi; Lee, Tai-Sung; Giese, Timothy J.; Lin, Charles; Xu, James; Yi, Yinhui; York, Darrin M.; Ganguly, Abir; Pan, Albert C.
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SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations
errThe Journal of Physical Chemistry B
IF2.9
err2025-12-09
err0
errOAAI
errTai-Sung Lee; Omid Jahanmahin; Saikat Pal; Darrin M. York
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Recent Developments in Amber Biomolecular Simulations
errJournal of Chemical Information and Modeling
IF5.3
err2025-07-29
err0
errOAAI
errDavid A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambaşu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; Zhen Li; Charles Lin; Jian Liu; Yinglong Miao; Romelia Salomon-Ferrrer; Jana Shen; Ryan Snyder; Jason Swails; Ross C. Walker; Jinan Wang; Xiongwu Wu; Jinzhe Zeng; Thomas E. Cheatham III; Daniel R. Roe; Adrian Roitberg; Carlos Simmerling; Darrin M. York; Maria C. Nagan; Kenneth M. Merz Jr.
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ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errHe, Xibing; Man, Viet H.; Yang, Wei; Lee, Tai-Sung; Wang, Junmei
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Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-09-03
err0
PREAI
errTsai, Hsu-Chun; Xu, James; Guo, Zhenyu; Yi, Yinhui; Tian, Chuan; Que, Xinyu; Giese, Timothy; Lee, Tai-Sung; York, Darrin M.; Ganguly, Abir; Pan, Albert
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Alchemical Enhanced Sampling with Optimized Phase Space Overlap
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-26
err5
PREAI
errZhang, Shi; Giese, Timothy J.; Lee, Tai-Sung; York, Darrin M.
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The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.
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ACES: Optimized Alchemically Enhanced Sampling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-11
err29
errOAAI
errLee, Tai-Sung; Tsai, Hsu-Chun; Ganguly, Abir; York, Darrin M.
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AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-09
err24
PREAI
errTsai, Hsu-Chun; Lee, Tai-Sung; Ganguly, Abir; Giese, Timothy J.; Ebert, Maximilian C. C. J. C.; Labute, Paul; Merz, Kenneth M., Jr.; York, Darrin M.
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AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-30
err20
errOAAI
errGanguly, Abir; Tsai, Hsu-Chun; Fernandez-Pendas, Mario; Lee, Tai-Sung; Giese, Timothy J.; York, Darrin M.
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CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-09-15
err36
errOAAI
errZhang, Han; Kim, Seonghoon; Giese, Timothy J.; Lee, Tai-Sung; Lee, Jumin; York, Darrin M.; Im, Wonpil
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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-05-24
err10
errOAAI
errZou, Junjie; Li, Zhipeng; Liu, Shuai; Peng, Chunwang; Fang, Dong; Wan, Xiao; Lin, Zhixiong; Lee, Tai-Sung; Raleigh, Daniel P.; Yang, Mingjun; Simmerling, Carlos
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Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-09-16
err229
errOAAI
errLee, Tai-Sung; Allen, Bryce K.; Giese, Timothy J.; Guo, Zhenyu; Li, Pengfei; Lin, Charles; McGee, T. Dwight, Jr.; Pearlman, David A.; Radak, Brian K.; Tao, Yujun; Tsai, Hsu-Chun; Xu, Huafeng; Sherman, Woody; York, Darrin M.
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A fast and high-quality charge model for the next generation general AMBER force field
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-09-16
err364
errOAAI
errHe, Xibing; Man, Viet H.; Yang, Wei; Lee, Tai-Sung; Wang, Junmei
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Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-07-16
err49
errOAAI
errLee, Tai-Sung; Lin, Zhixiong; Allen, Bryce K.; Lin, Charles; Radak, Brian K.; Tao, Yujun; Tsai, Hsu-Chun; Sherman, Woody; York, Darrin M.
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Validation of Free Energy Methods in AMBER
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-06-18
err22
errOAAI
errTsai, Hsu-Chun; Tao, Yujun; Lee, Tai-Sung; Merz, Kenneth M., Jr.; York, Darrin M.
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Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein-Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
errACS OMEGA
IF4.3
err2020-02-25
err90
errOAAI
errHe, Xibing; Liu, Shuhan; Lee, Tai-Sung; Ji, Beihong; Man, Viet Hoang; York, Darrin M.; Wang, Junmei
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Using AMBER18 for Relative Free Energy Calculations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-06-06
err168
errOAAI
errSong, Lin Frank; Lee, Tai-Sung; Zhu, Chun; York, Darrin M.; Merz, Kenneth M., Jr.
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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-09-10
err342
errOAAI
errLee, Tai-Sung; Cerutti, David S.; Mermelstein, Dan; Lin, Charles; LeGrand, Scott; Giese, Timothy J.; Roitberg, Adrian; Case, David A.; Walker, Ross C.; York, Darrin M.
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Research Directions

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Co-authors
Cooperation Journals
H
Hagop M. Kantarjian
H-index: 230 · Papers: 5.5K
J
Jörge E. Cortes
H-index: 179 · Papers: 3.6K
F
Francis J. Giles
H-index: 125 · Papers: 1.2K
P
Peter A. Kollman
H-index: 116 · Papers: 705
D
David A. Case
H-index: 107 · Papers: 518
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