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Author

Yunhui Ge

Observed name: Yunhui, Ge
ORCID: 0000-0002-3946-1440
Observed ORCID: 0000-0002-3946-1440
OpenAlex ID: A5088783242
An overview of the SAMPL8 host–guest binding challenge
2022 · Martin Amezcua, Jeffry Setiadi, et al. · Journal of Computer-Aided Molecular Design · 59
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Temperature artifacts in protein structures bias ligand-binding predictions
2021 · Shanshan Y. C. Bradford, Léa El Khoury, et al. · Chemical Science · 45
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Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods
2022 · Marko Breznik, Yunhui Ge, et al. · ChemMedChem · 44
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Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo
2023 · Oliver J. Melling, Marley L. Samways, et al. · Journal of Chemical Theory and Computation · 41
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Reconciling Simulated Ensembles of Apomyoglobin with Experimental Hydrogen/Deuterium Exchange Data Using Bayesian Inference and Multiensemble Markov State Models
2020 · Hongbin Wan, Yunhui Ge, et al. · Journal of Chemical Theory and Computation · 41
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Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques
2022 · Yunhui Ge, David C. Wych, et al. · Journal of Chemical Theory and Computation · 38
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Exposing the Nucleation Site in α-Helix Folding: A Joint Experimental and Simulation Study
2019 · Arusha Acharyya, Yunhui Ge, et al. · The Journal of Physical Chemistry B · 26
Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization
2018 · Yunhui Ge, Vincent A. Voelz · The Journal of Physical Chemistry B · 26
Elucidating the inhibition of peptidoglycan biosynthesis in Staphylococcus aureus by albocycline, a macrolactone isolated from Streptomyces maizeus
2018 · Hai Liang, Guangfeng Zhou, et al. · Bioorganic & Medicinal Chemistry · 25
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Exploring the Application of SiteMap and Site Finder for Focused Cryptic Pocket Identification
2024 · Yunhui Ge, Vineet Pande, et al. · The Journal of Physical Chemistry B · 22
Perspectives on current approaches to virtual screening in drug discovery
2024 · Ingo Muegge, Jörg Bentzien, et al. · Expert Opinion on Drug Discovery · 20
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations
2021 · Yunhui Ge, David F. Hahn, et al. · Journal of Chemical Information and Modeling · 20
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Simulations of the regulatory ACT domain of human phenylalanine hydroxylase (PAH) unveil its mechanism of phenylalanine binding
2018 · Yunhui Ge, Elias Borne, et al. · Journal of Biological Chemistry · 18
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Reconciling Simulations and Experiments With BICePs: A Review
2021 · Vincent A. Voelz, Yunhui Ge, et al. · Frontiers in Molecular Biosciences · 17
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Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution
2021 · Matthew F. D. Hurley, Justin D. Northrup, et al. · Journal of Chemical Information and Modeling · 15
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Markov State Models to Elucidate Ligand Binding Mechanism
2021 · Yunhui Ge, Vincent A. Voelz · Methods in molecular biology · 14
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
2023 · Robert M. Raddi, Yunhui Ge, et al. · Journal of Chemical Information and Modeling · 13
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Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo
2022 · Yunhui Ge, Oliver J. Melling, et al. · Journal of Computer-Aided Molecular Design · 13
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Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2
2021 · Yunhui Ge, Si Zhang, et al. · Journal of Chemical Information and Modeling · 13
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Model Selection Using Replica Averaging with Bayesian Inference of Conformational Populations
2025 · Robert M. Raddi, Tim Marshall, et al. · Journal of Chemical Theory and Computation · 12
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Absolute Binding Free Energy Calculations for Buried Water Molecules
2022 · Yunhui Ge, Hannah M. Baumann, et al. · Journal of Chemical Theory and Computation · 11
Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models
2017 · Yunhui Ge, Brandon L. Kier, et al. · Journal of Chemical Information and Modeling · 11
Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling
2022 · Yunhui Ge, Vincent A. Voelz · The Journal of Chemical Physics · 8
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Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters
2024 · Swapnil Wagle, Pascal T. Merz, et al. · Journal of Chemical Theory and Computation · 6
Allosteric modulation of the solute carrier transporter SLC39A8 potentiates manganese and cadmium uptake
2025 · Kelly L. Damm-Ganamet, Clara Moon, et al. · Journal of Clinical Investigation · 4
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Works count: 68
Citation count: 568
H-index: 15
I10-index: 22
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