Yuan Hu
Yuan Hu
Modeling & Informatics, Alkermes, Inc
Verified email at alkermes.com
Title
Cited by
Cited by
Year
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
612017
Free energetics of arginine permeation into model DMPC lipid bilayers: coupling of effective counterion concentration and lateral bilayer dimensions
Y Hu, S Ou, S Patel
The Journal of Physical Chemistry B 117 (39), 11641-11653, 2013
462013
A novel class of Cd (II), Hg (II) turn-on and Cu (II), Zn (II) turn-off Schiff base fluorescent probes
Y Hu, Q Li, H Li, Q Guo, Y Lu, Z Li
Dalton Transactions 39 (47), 11344-11352, 2010
462010
Investigating hydrophilic pores in model lipid bilayers using molecular simulations: correlating bilayer properties with pore-formation thermodynamics
Y Hu, SK Sinha, S Patel
Langmuir 31 (24), 6615-6631, 2015
372015
Uncertainty quantification in alchemical free energy methods
AP Bhati, S Wan, Y Hu, B Sherborne, PV Coveney
Journal of chemical theory and computation 14 (6), 2867-2880, 2018
332018
Translocation thermodynamics of linear and cyclic nonaarginine into model DPPC bilayer via coarse-grained molecular dynamics simulation: implications of pore formation and …
Y Hu, X Liu, SK Sinha, S Patel
The Journal of Physical Chemistry B 118 (10), 2670-2682, 2014
282014
Free Energetics and the Role of Water in the Permeation of Methyl Guanidinium across the Bilayer–Water Interface: Insights from Molecular Dynamics Simulations Using Charge …
S Ou, TR Lucas, Y Zhong, BA Bauer, Y Hu, S Patel
The Journal of Physical Chemistry B 117 (13), 3578-3592, 2013
262013
Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids
Y Hu, S Patel
Soft Matter 12 (32), 6716-6727, 2016
222016
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 (7), 533-539, 2016
202016
Spherical Monovalent Ions at Aqueous Liquid–Vapor Interfaces: Interfacial Stability and Induced Interface Fluctuations
S Ou, Y Hu, S Patel, H Wan
The Journal of Physical Chemistry B 117 (39), 11732-11742, 2013
172013
Structural and thermodynamic insight into spontaneous membrane-translocating peptides across model PC/PG lipid bilayers
Y Hu, S Patel
The Journal of membrane biology 248 (3), 505-515, 2015
162015
Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers
Y Hu, SK Sinha, S Patel
The Journal of Physical Chemistry B 118 (41), 11973-11992, 2014
142014
Unprecedented carbon–carbon bond cleavage in nucleophilic aziridine ring opening reaction, efficient ring transformation of aziridines to imidazolidin-4-ones
JY Wang, Y Hu, DX Wang, J Pan, ZT Huang, MX Wang
Chemical Communications, 422-424, 2009
112009
Unraveling the structural basis of grazoprevir potency against clinically relevant substitutions in hepatitis C virus NS3/4A protease from genotype 1a
Z Guo, S Black, Y Hu, P McMonagle, P Ingravallo, R Chase, S Curry, ...
Journal of Biological Chemistry 292 (15), 6202-6212, 2017
72017
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016
X Fradera, A Verras, Y Hu, D Wang, H Wang, JI Fells, KA Armacost, ...
Journal of Computer-Aided Molecular Design 32 (1), 113-127, 2018
52018
Synthetic minimalistic tryptophan zippers as a chiroptical switch
V Haridas, S Sadanandan, S Dhawan, R Mishra, I Jain, G Goel, Y Hu, ...
Organic & biomolecular chemistry 15 (7), 1661-1669, 2017
52017
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort
YD Gao, Y Hu, A Crespo, D Wang, KA Armacost, JI Fells, X Fradera, ...
Journal of computer-aided molecular design 32 (1), 129-142, 2018
42018
Rapid and accurate structure‐based therapeutic peptide design using GPU accelerated thermodynamic integration
M Garton, C Corbi‐Verge, Y Hu, S Nim, N Tarasova, B Sherborne, ...
Proteins: Structure, Function, and Bioinformatics 87 (3), 236-244, 2019
32019
Technology of Adding Phosphorus-Containing Flame Retardant in Polymers [J]
Y HU, W PENG, X HUANG, X CHEN, Z LI
Journal of Wuhan University (Natural Science Edition) 3, 2009
3*2009
What does it take to drive our prediction accuracy up?
YD Gao, A Crespo, A Verras, Y Li, R Wang, MK Holloway, Y Hu, Z Guo, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
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