Articoli con mandati relativi all'accesso pubblico - Taisung LeeUlteriori informazioni
Disponibili pubblicamente: 38
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
Mandati: US National Science Foundation, US National Institutes of Health, National …
A fast and high-quality charge model for the next generation general AMBER force field
X He, VH Man, W Yang, TS Lee, J Wang
The Journal of Chemical Physics 153 (11), 2020
Mandati: US National Science Foundation, US National Institutes of Health
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features
TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ...
Journal of chemical information and modeling 58 (10), 2043-2050, 2018
Mandati: US National Science Foundation, US National Institutes of Health
Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery
TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ...
Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020
Mandati: US National Science Foundation, US National Institutes of Health
Using AMBER18 for relative free energy calculations
LF Song, TS Lee, C Zhu, DM York, KM Merz Jr
Journal of chemical information and modeling 59 (7), 3128-3135, 2019
Mandati: US National Institutes of Health
Solvent structure and hammerhead ribozyme catalysis
M Martick, TS Lee, DM York, WG Scott
Chemistry & biology 15 (4), 332-342, 2008
Mandati: US National Institutes of Health
Toward fast and accurate binding affinity prediction with pmemdGTI: An efficient implementation of GPU-accelerated thermodynamic integration
TS Lee, Y Hu, B Sherborne, Z Guo, DM York
Journal of chemical theory and computation 13 (7), 3077-3084, 2017
Mandati: US National Institutes of Health
Fast, accurate, and reliable protocols for routine calculations of protein–ligand binding affinities in drug design projects using AMBER GPU-TI with ff14SB/GAFF
X He, S Liu, TS Lee, B Ji, VH Man, DM York, J Wang
ACS omega 5 (9), 4611-4619, 2020
Mandati: US National Science Foundation, US National Institutes of Health
A new maximum likelihood approach for free energy profile construction from molecular simulations
TS Lee, BK Radak, A Pabis, DM York
Journal of chemical theory and computation 9 (1), 153-164, 2013
Mandati: US National Institutes of Health
Roadmaps through free energy landscapes calculated using the multidimensional vFEP approach
TS Lee, BK Radak, M Huang, KY Wong, DM York
Journal of chemical theory and computation 10 (1), 24-34, 2014
Mandati: US National Institutes of Health
Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods
M Huang, TJ Giese, TS Lee, DM York
Journal of chemical theory and computation 10 (4), 1538-1545, 2014
Mandati: US National Institutes of Health
A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields
TJ Giese, H Chen, T Dissanayake, GM Giambasu, H Heldenbrand, ...
Journal of chemical theory and computation 9 (3), 1417-1427, 2013
Mandati: US National Institutes of Health
Active Participation of the Mg2+ Ion in the Reaction Coordinate of RNA Self-Cleavage Catalyzed by the Hammerhead Ribozyme
KY Wong, TS Lee, DM York
Journal of chemical theory and computation 7 (1), 1-3, 2011
Mandati: US National Institutes of Health
Improved alchemical free energy calculations with optimized smoothstep softcore potentials
TS Lee, Z Lin, BK Allen, C Lin, BK Radak, Y Tao, HC Tsai, W Sherman, ...
Journal of chemical theory and computation 16 (9), 5512-5525, 2020
Mandati: US National Science Foundation, US National Institutes of Health
Threshold occupancy and specific cation binding modes in the hammerhead ribozyme active site are required for active conformation
TS Lee, GM Giambaşu, CP Sosa, M Martick, WG Scott, DM York
Journal of molecular biology 388 (1), 195-206, 2009
Mandati: US National Institutes of Health
Characterization of the structure and dynamics of the HDV ribozyme in different stages along the reaction path
TS Lee, GM Giambasu, ME Harris, DM York
The journal of physical chemistry letters 2 (20), 2538-2543, 2011
Mandati: US National Institutes of Health
CHARMM-GUI free energy calculator for practical ligand binding free energy simulations with AMBER
H Zhang, S Kim, TJ Giese, TS Lee, J Lee, DM York, W Im
Journal of chemical information and modeling 61 (9), 4145-4151, 2021
Mandati: US National Institutes of Health
ACES: optimized alchemically enhanced sampling
TS Lee, HC Tsai, A Ganguly, DM York
Journal of Chemical Theory and Computation 19 (2), 472-487, 2023
Mandati: US National Science Foundation, US National Institutes of Health
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP
Y Hu, B Sherborne, TS Lee, DA Case, DM York, Z Guo
Journal of computer-aided molecular design 30, 533-539, 2016
Mandati: US National Institutes of Health
A two-metal-ion-mediated conformational switching pathway for HDV ribozyme activation
TS Lee, BK Radak, ME Harris, DM York
ACS catalysis 6 (3), 1853-1869, 2016
Mandati: US National Science Foundation, US National Institutes of Health
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