Tai‐Sung Lee

Rutgers Sexual and Reproductive Health and Rights — Netherlands

Biochemistry, Genetics and Molecular Biology · Life Sciences

36h-index16.2kcitations95works9.32yr avg
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Research Topics

Protein Structure and Dynamics(41), RNA and protein synthesis mechanisms(25), DNA and Nucleic Acid Chemistry(14), Spectroscopy and Quantum Chemical Studies(14), Computational Drug Discovery Methods(12)

Publications95 total

A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules
Journal of Chemical Information and Modeling·2026
SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations
The Journal of Physical Chemistry B·2025Open Access
Recent Developments in Amber Biomolecular Simulations
Journal of Chemical Information and Modeling·2025· 35 citedOpen Access
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
Journal of Chemical Theory and Computation·2025· 10 citedOpen Access
Impact of Timestep on Energy Drift and Accuracy of Alchemical Free Energy Calculations
2025Open Access
Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach
Journal of Chemical Information and Modeling·2024· 6 citedOpen Access
Alchemical Enhanced Sampling with Optimized Phase Space Overlap
Journal of Chemical Theory and Computation·2024· 14 citedOpen Access
AmberTools
Journal of Chemical Information and Modeling·2023· 1.6k citedOpen Access
ACES: Optimized Alchemically Enhanced Sampling
Journal of Chemical Theory and Computation·2023· 50 citedOpen Access
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
Journal of Chemical Theory and Computation·2023· 38 citedOpen Access
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
Journal of Chemical Information and Modeling·2022· 33 citedOpen Access
Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost
ACS symposium series·2021· 18 cited
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER
Journal of Chemical Information and Modeling·2021· 50 citedOpen Access
Amber 2021: Reference Manual
Open Repository and Bibliography (University of Luxembourg)·2021· 171 cited
Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost
2021Open Access
Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost
2021Open Access
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
Journal of Chemical Theory and Computation·2021· 16 citedOpen Access
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
2021· 2 citedOpen Access
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
2021· 1 citedOpen Access
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
Journal of Chemical Information and Modeling·2020· 363 citedOpen Access
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Frequent Co-authors

Darrin M. York(36), Timothy J. Giese(10), Weitao Yang(9), Brian K. Radak(9), George M. Giambaşu(7), David A. Case(6), Kenneth M. Merz(6), Hsu‐Chun Tsai(6), Peter A. Kollman(5), Junmei Wang(5), Thomas E. Cheatham(4), David S. Cerutti(4), Adrián E. Roitberg(4), Monika Martick(4), W. G. Scott(4), Ming Huang(4), Maher Albitar(4), Ray Luo(3), Vinícius Wilian D. Cruzeiro(3), Koushik Kasavajhala(3)