| 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 | 111 | 2017 |
| 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 | 61 | 2018 |
| 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 | 58 | 2015 |
| 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 | 53 | 2013 |
| 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 | 53 | 2010 |
| 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 | 35 | 2014 |
| 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 | 31 | 2016 |
| 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 | 31 | 2016 |
| 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 | 29 | 2013 |
| 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 | 23 | 2013 |
| 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, 505-515, 2015 | 20 | 2015 |
| 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 | 14 | 2014 |
| Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery I Muegge, Y Hu ACS Medicinal Chemistry Letters 14 (3), 244-250, 2023 | 13 | 2023 |
| 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 | 12 | 2017 |
| 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, 129-142, 2018 | 11 | 2018 |
| 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 | 11 | 2009 |
| 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 | 10 | 2019 |
| 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 | 10 | 2017 |
| 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, 113-127, 2018 | 9 | 2018 |
| How do we further enhance 2D fingerprint similarity searching for novel drug discovery? I Muegge, Y Hu Expert Opinion on Drug Discovery 17 (11), 1173-1176, 2022 | 3 | 2022 |
Yang ZhongGenomics Institute of the Novartis Research FoundationVerified email at gnf.org
