| An overview of the SAMPL8 host–guest binding challenge M Amezcua, J Setiadi, Y Ge, DL Mobley Journal of computer-aided molecular design 36 (10), 707-734, 2022 | 40 | 2022 |
| Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods M Breznik, Y Ge, JP Bluck, H Briem, DF Hahn, CD Christ, J Mortier, ... ChemMedChem 18 (1), e202200425, 2023 | 34 | 2023 |
| Reconciling simulated ensembles of apomyoglobin with experimental hydrogen/deuterium exchange data using bayesian inference and multiensemble markov state models H Wan, Y Ge, A Razavi, VA Voelz Journal of chemical theory and computation 16 (2), 1333-1348, 2020 | 34 | 2020 |
| Enhancing sampling of water rehydration on ligand binding: a comparison of techniques Y Ge, DC Wych, ML Samways, ME Wall, JW Essex, DL Mobley Journal of chemical theory and computation 18 (3), 1359-1381, 2022 | 31 | 2022 |
| Temperature artifacts in protein structures bias ligand-binding predictions SYC Bradford, L El Khoury, Y Ge, M Osato, DL Mobley, M Fischer Chemical Science 12 (34), 11275-11293, 2021 | 31 | 2021 |
| Simulations of the regulatory ACT domain of human phenylalanine hydroxylase (PAH) unveil its mechanism of phenylalanine binding Y Ge, E Borne, S Stewart, MR Hansen, EC Arturo, EK Jaffe, VA Voelz Journal of Biological Chemistry 293 (51), 19532-19543, 2018 | 25 | 2018 |
| Exposing the Nucleation Site of Alpha Helix Folding: A Joint Experimental and Simulation Study A Acharyya, Y Ge, H Wu, W DeGrado, V Voelz, F Gai Biophysical Journal 116 (3), 310a, 2019 | 24 | 2019 |
| Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo OJ Melling, ML Samways, Y Ge, DL Mobley, JW Essex Journal of chemical theory and computation 19 (3), 1050-1062, 2023 | 22 | 2023 |
| Model selection using BICePs: a bayesian approach for force field validation and parameterization Y Ge, VA Voelz The Journal of Physical Chemistry B 122 (21), 5610-5622, 2018 | 22 | 2018 |
| Elucidating the inhibition of peptidoglycan biosynthesis in Staphylococcus aureus by albocycline, a macrolactone isolated from Streptomyces maizeus H Liang, G Zhou, Y Ge, EA D'Ambrosio, TM Eidem, C Blanchard, ... Bioorganic & medicinal chemistry 26 (12), 3453-3460, 2018 | 21 | 2018 |
| A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations Y Ge, DF Hahn, DL Mobley Journal of Chemical Information and Modeling 61 (3), 1048-1052, 2021 | 13 | 2021 |
| Computational and experimental evaluation of designed β-cap hairpins using molecular simulations and kinetic network models Y Ge, BL Kier, NH Andersen, VA Voelz Journal of Chemical Information and Modeling 57 (7), 1609-1620, 2017 | 13 | 2017 |
| Metal cation-binding mechanisms of q-proline peptoid macrocycles in solution MFD Hurley, JD Northrup, Y Ge, CE Schafmeister, VA Voelz Journal of chemical information and modeling 61 (6), 2818-2828, 2021 | 11 | 2021 |
| Reconciling simulations and experiments with BICePs: a review VA Voelz, Y Ge, RM Raddi Frontiers in Molecular Biosciences 8, 661520, 2021 | 9 | 2021 |
| Solution-state preorganization of cyclic β-hairpin ligands determines binding mechanism and affinities for MDM2 Y Ge, S Zhang, M Erdelyi, VA Voelz Journal of chemical information and modeling 61 (5), 2353-2367, 2021 | 9 | 2021 |
| Markov state models to elucidate ligand binding mechanism Y Ge, VA Voelz Protein-Ligand Interactions and Drug Design, 239-259, 2021 | 9 | 2021 |
| Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo Y Ge, OJ Melling, W Dong, JW Essex, DL Mobley Journal of computer-aided molecular design 36 (10), 767-779, 2022 | 8 | 2022 |
| Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling Y Ge, VA Voelz The Journal of Chemical Physics 156 (13), 2022 | 6 | 2022 |
| Exploring the Application of SiteMap and Site Finder for Focused Cryptic Pocket Identification Y Ge, V Pande, MJ Seierstad, KL Damm-Ganamet The Journal of Physical Chemistry B, 2024 | 3 | 2024 |
| Biceps v2. 0: software for ensemble reweighting using Bayesian inference of conformational populations RM Raddi, Y Ge, VA Voelz Journal of chemical information and modeling 63 (8), 2370-2381, 2023 | 3 | 2023 |
Vincent VoelzAssociate Professor of Chemistry, Temple UniversityVerified email at temple.edu