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Tai-Sung Lee
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2020 – today
- 2024
- [j11]Hsu-Chun Tsai
, James Xu
Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach. J. Chem. Inf. Model. 64(18): 7046-7055 (2024) - 2023
- [j10]David A. Case
AmberTools. J. Chem. Inf. Model. 63(20): 6183-6191 (2023) - 2022
- [j9]Abir Ganguly
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA). J. Chem. Inf. Model. 62(23): 6069-6083 (2022) - 2021
- [j8]Han Zhang
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER. J. Chem. Inf. Model. 61(9): 4145-4151 (2021) - 2020
- [j7]Hsu-Chun Tsai
Validation of Free Energy Methods in AMBER. J. Chem. Inf. Model. 60(11): 5296-5300 (2020) - [j6]Tai-Sung Lee
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery. J. Chem. Inf. Model. 60(11): 5595-5623 (2020)
2010 – 2019
- 2019
- [j5]Lin Frank Song
Using AMBER18 for Relative Free Energy Calculations. J. Chem. Inf. Model. 59(7): 3128-3135 (2019) - 2018
- [j4]Tai-Sung Lee
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. J. Chem. Inf. Model. 58(10): 2043-2050 (2018) - 2016
- [j3]Yuan Hu
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP. J. Comput. Aided Mol. Des. 30(7): 533-539 (2016) - [c2]Antons Treikalis, André Merzky, Haoyuan Chen, Tai-Sung Lee
RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations. ICPP 2016: 628-637 - [i1]Antons Treikalis, André Merzky
RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations. CoRR abs/1601.05439 (2016) - 2013
- [c1]Brian K. Radak, Tai-Sung Lee
A framework for flexible and scalable replica-exchange on production distributed CI. XSEDE 2013: 26:1-26:8
2000 – 2009
- 2003
- [j2]Yong Duan, Chun Wu
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. J. Comput. Chem. 24(16): 1999-2012 (2003)
1990 – 1999
- 1998
- [j1]Wei Pan, Tai-Sung Lee, Weitao Yang:
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations. J. Comput. Chem. 19(9): 1101-1109 (1998)
Coauthor Index
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