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Lee, Tai-Sung
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1

Alchemical Enhanced Sampling with Optimized Phase Space Ove..:

Zhang, Shi ; Giese, Timothy J. ; Lee, Tai-Sung.
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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2

AMBER Free Energy Tools: A New Framework for the Design of ..:

Tsai, Hsu-Chun ; Lee, Tai-Sung ; Ganguly, Abir...
Journal of Chemical Theory and Computation.  19 (2023)  2 - p. 640-658 , 2023
Link: https://doi.org/10.1021/..
 
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3

AmberTools:

Case, David A. ; Aktulga, Hasan Metin ; Belfon, Kellon...
Journal of Chemical Information and Modeling.  63 (2023)  20 - p. 6183-6191 , 2023
Link: https://doi.org/10.1021/..
 
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4

ACES: Optimized Alchemically Enhanced Sampling:

Lee, Tai-Sung ; Tsai, Hsu-Chun ; Ganguly, Abir.
Journal of Chemical Theory and Computation.  19 (2023)  2 - p. 472-487 , 2023
Link: https://doi.org/10.1021/..
 
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5

AMBER Drug Discovery Boost Tools: Automated Workflow for Pr..:

Ganguly, Abir ; Tsai, Hsu-Chun ; Fernández-Pendás, Mario...
Journal of Chemical Information and Modeling.  62 (2022)  23 - p. 6069-6083 , 2022
Link: https://doi.org/10.1021/..
 
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6

CHARMM-GUI Free Energy Calculator for Practical Ligand Bind..:

Zhang, Han ; Kim, Seonghoon ; Giese, Timothy J....
Journal of Chemical Information and Modeling.  61 (2021)  9 - p. 4145-4151 , 2021
Link: https://doi.org/10.1021/..
 
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7

Scaffold Hopping Transformations Using Auxiliary Restraints..:

Zou, Junjie ; Li, Zhipeng ; Liu, Shuai...
Journal of Chemical Theory and Computation.  17 (2021)  6 - p. 3710-3726 , 2021
Link: https://doi.org/10.1021/..
 
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8

Validation of Free Energy Methods in AMBER:

Tsai, Hsu-Chun ; Tao, Yujun ; Lee, Tai-Sung..
Journal of Chemical Information and Modeling.  60 (2020)  11 - p. 5296-5300 , 2020
Link: https://doi.org/10.1021/..
 
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9

A fast and high-quality charge model for the next generatio..:

He, Xibing ; Man, Viet H. ; Yang, Wei..
The Journal of Chemical Physics.  153 (2020)  11 - p. , 2020
Link: https://doi.org/10.1063/..
 
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10

Improved Alchemical Free Energy Calculations with Optimized..:

Lee, Tai-Sung ; Lin, Zhixiong ; Allen, Bryce K....
Journal of Chemical Theory and Computation.  16 (2020)  9 - p. 5512-5525 , 2020
Link: https://doi.org/10.1021/..
 
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11

Alchemical Binding Free Energy Calculations in AMBER20: Adv..:

Lee, Tai-Sung ; Allen, Bryce K. ; Giese, Timothy J....
Journal of Chemical Information and Modeling.  60 (2020)  11 - p. 5595-5623 , 2020
Link: https://doi.org/10.1021/..
 
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12

Using AMBER18 for Relative Free Energy Calculations:

Song, Lin Frank ; Lee, Tai-Sung ; Zhu, Chun..
Journal of Chemical Information and Modeling.  59 (2019)  7 - p. 3128-3135 , 2019
Link: https://doi.org/10.1021/..
 
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13

GPU-Accelerated Molecular Dynamics and Free Energy Methods ..:

Lee, Tai-Sung ; Cerutti, David S. ; Mermelstein, Dan...
Journal of Chemical Information and Modeling.  58 (2018)  10 - p. 2043-2050 , 2018
Link: https://doi.org/10.1021/..
 
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14

A Multidimensional B-Spline Correction for Accurate Modelin..:

Huang, Ming ; Dissanayake, Thakshila ; Kuechler, Erich...
Journal of Chemical Theory and Computation.  13 (2017)  9 - p. 3975-3984 , 2017
Link: https://doi.org/10.1021/..
 
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15

Toward Fast and Accurate Binding Affinity Prediction with p..:

Lee, Tai-Sung ; Hu, Yuan ; Sherborne, Brad..
Journal of Chemical Theory and Computation.  13 (2017)  7 - p. 3077-3084 , 2017
Link: https://doi.org/10.1021/..
 
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