| Machine learned coarse-grained protein force-fields: Are we there yet? AEP Durumeric, NE Charron, C Templeton, F Musil, K Bonneau, ... Current Opinion in Structural Biology 79, 102533, 2023 | 34 | 2023 |
| Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks AS Kelkar, BC Dallin, RC Van Lehn The Journal of Physical Chemistry B 124 (41), 9103-9114, 2020 | 21 | 2020 |
| Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces BC Dallin, AS Kelkar, RC Van Lehn Chemical Science 14 (5), 1308-1319, 2023 | 9* | 2023 |
| Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic A Smith, S Runde, AK Chew, AS Kelkar, U Maheshwari, RC Van Lehn, ... Journal of Chemical Theory and Computation 19 (5), 1553-1567, 2023 | 6 | 2023 |
| Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning AS Kelkar, BC Dallin, RC Van Lehn The Journal of Chemical Physics 156 (2), 2022 | 6 | 2022 |
| Structure prediction of protein-ligand complexes from sequence information with Umol P Bryant, A Kelkar, A Guljas, C Clementi, F Noé bioRxiv, 2023.11. 03.565471, 2023 | 4 | 2023 |
| Navigating protein landscapes with a machine-learned transferable coarse-grained model NE Charron, F Musil, A Guljas, Y Chen, K Bonneau, AS Pasos-Trejo, ... arXiv preprint arXiv:2310.18278, 2023 | 2 | 2023 |
Reid C. Van LehnHunt-Hougen Associate Professor of Chemical and Biological Engineering, University of WisconsinVerified email at wisc.edu
