| Machine learning of coarse-grained molecular dynamics force fields J Wang, S Olsson, C Wehmeyer, A Pérez, NE Charron, G De Fabritiis, ... ACS central science 5 (5), 755-767, 2019 | 491 | 2019 |
| Coarse graining molecular dynamics with graph neural networks BE Husic, NE Charron, D Lemm, J Wang, A Pérez, M Majewski, A Krämer, ... The Journal of chemical physics 153 (19), 2020 | 179 | 2020 |
| Enzyme-like click catalysis by a copper-containing single-chain nanoparticle J Chen, J Wang, Y Bai, K Li, ES Garcia, AL Ferguson, SC Zimmerman Journal of the American Chemical Society 140 (42), 13695-13702, 2018 | 126 | 2018 |
| Synthesis of polypeptides via bioinspired polymerization of in situ purified N-carboxyanhydrides Z Song, H Fu, J Wang, J Hui, T Xue, LA Pacheco, H Yan, R Baumgartner, ... Proceedings of the National Academy of Sciences 116 (22), 10658-10663, 2019 | 120 | 2019 |
| Polymeric “clickase” accelerates the copper click reaction of small molecules, proteins, and cells J Chen, J Wang, K Li, Y Wang, M Gruebele, AL Ferguson, SC Zimmerman Journal of the American Chemical Society 141 (24), 9693-9700, 2019 | 101 | 2019 |
| Mesoscale simulation of asphaltene aggregation J Wang, AL Ferguson The Journal of Physical Chemistry B 120 (32), 8016-8035, 2016 | 88 | 2016 |
| Multi-body effects in a coarse-grained protein force field J Wang, N Charron, B Husic, S Olsson, F Noé, C Clementi The Journal of Chemical Physics 154 (16), 2021 | 52 | 2021 |
| Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach J Wang, S Chmiela, KR Müller, F Noé, C Clementi The Journal of chemical physics 152 (19), 2020 | 51 | 2020 |
| Mesoscale simulation and machine learning of asphaltene aggregation phase behavior and molecular assembly landscapes J Wang, MA Gayatri, AL Ferguson The Journal of Physical Chemistry B 121 (18), 4923-4944, 2017 | 48 | 2017 |
| Nonlinear machine learning in simulations of soft and biological materials J Wang, AL Ferguson Molecular Simulation 44 (13-14), 1090-1107, 2018 | 32 | 2018 |
| Nonlinear reconstruction of single-molecule free-energy surfaces from univariate time series J Wang, AL Ferguson Physical Review E 93 (3), 032412, 2016 | 29 | 2016 |
| Coarse-grained molecular simulation and nonlinear manifold learning of archipelago asphaltene aggregation and folding J Wang, M Gayatri, AL Ferguson The Journal of Physical Chemistry B 122 (25), 6627-6647, 2018 | 26 | 2018 |
| Near quantitative synthesis of urea macrocycles enabled by bulky N-substituent Y Yang, H Ying, Z Li, J Wang, Y Chen, B Luo, DL Gray, A Ferguson, ... Nature communications 12 (1), 1572, 2021 | 25 | 2021 |
| A study of the morphology, dynamics, and folding pathways of ring polymers with supramolecular topological constraints using molecular simulation and nonlinear manifold learning J Wang, AL Ferguson Macromolecules, 2018 | 21 | 2018 |
| Recovery of protein folding funnels from single-molecule time series by delay embeddings and manifold learning J Wang, AL Ferguson The Journal of Physical Chemistry B 122 (50), 11931-11952, 2018 | 17 | 2018 |
| Effects of π–π Stacking on Shale Gas Adsorption and Transport in Nanopores F Chen, J Tang, J Wang ACS omega 8 (49), 46577-46588, 2023 | 4 | 2023 |
| Electric field modulated configuration and orientation of aqueous molecule chains J Wang, Z Li The Journal of Chemical Physics 161 (9), 2024 | 1 | 2024 |
| Shale Gas Nanofluid in the Curved Carbon Nanotube: A Molecular Dynamics Simulation Study J Wang, Z Li, W Zhang ACS omega 9 (28), 30846-30858, 2024 | 1 | 2024 |
| A Study of the Methane Oxidation Mechanism and Reaction Pathways Using Reactive Molecular Simulation and Nonlinear Manifold Learning J Wang, J Tang, F Chen ACS omega 9 (43), 43894-43907, 2024 | | 2024 |
| Methane Adsorption and Transport in Tortuous Slit-like Nanochannels: A Molecular Simulation Study J Wang, J Tang, F Chen ACS omega 9 (42), 43093-43105, 2024 | | 2024 |