| Discovery of self-assembling π-conjugated peptides by active learning-directed coarse-grained molecular simulation K Shmilovich, RA Mansbach, H Sidky, OE Dunne, SS Panda, JD Tovar, ... The Journal of Physical Chemistry B 124 (19), 3873-3891, 2020 | 83 | 2020 |
| Study of biomechanical properties of protein-based hydrogels using force-clamp rheometry LR Khoury, J Nowitzke, K Shmilovich, I Popa Macromolecules 51 (4), 1441-1452, 2018 | 35 | 2018 |
| Modeling protein-based hydrogels under force K Shmilovich, I Popa Physical review letters 121 (16), 168101, 2018 | 29 | 2018 |
| Controlling supramolecular chirality in peptide− π-peptide networks by variation of the alkyl spacer length SS Panda, K Shmilovich, AL Ferguson, JD Tovar Langmuir 35 (43), 14060-14073, 2019 | 26 | 2019 |
| Data-driven discovery of cardiolipin-selective small molecules by computational active learning B Mohr, K Shmilovich, IS Kleinwächter, D Schneider, AL Ferguson, ... Chemical Science 13 (16), 4498-4511, 2022 | 20 | 2022 |
| Force-clamp rheometry for characterizing protein-based hydrogels LR Khoury, J Nowitzke, N Dahal, K Shmilovich, A Eis, I Popa JoVE (Journal of Visualized Experiments), e58280, 2018 | 11 | 2018 |
| Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly SS Panda, K Shmilovich, NSM Herringer, N Marin, AL Ferguson, JD Tovar Langmuir 37 (28), 8594-8606, 2021 | 10 | 2021 |
| Hybrid computational–experimental data-driven design of self-assembling π-conjugated peptides K Shmilovich, SS Panda, A Stouffer, JD Tovar, AL Ferguson Digital Discovery 1 (4), 448-462, 2022 | 9 | 2022 |
| Girsanov Reweighting Enhanced Sampling Technique (GREST): On-the-fly data-driven discovery of and enhanced sampling in slow collective variables K Shmilovich, AL Ferguson The Journal of Physical Chemistry A 127 (15), 3497-3517, 2023 | 8 | 2023 |
| Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution K Shmilovich, M Stieffenhofer, NE Charron, M Hoffmann The Journal of Physical Chemistry A 126 (48), 9124-9139, 2022 | 8 | 2022 |
| Computational discovery of high charge mobility self-assembling π-conjugated peptides K Shmilovich, Y Yao, JD Tovar, HE Katz, A Schleife, AL Ferguson Molecular Systems Design & Engineering 7 (5), 447-459, 2022 | 8 | 2022 |
| Computationally Guided Tuning of Amino Acid Configuration Influences the Chiroptical Properties of Supramolecular Peptide-π-Peptide Nanostructures SS Panda, K Shmilovich, AL Ferguson, JD Tovar Langmuir 36 (24), 6782-6792, 2020 | 8 | 2020 |
| DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries K Shmilovich, B Chen, T Karaletsos, MM Sultan Journal of Chemical Information and Modeling 63 (9), 2719-2727, 2023 | 5 | 2023 |
| Effect of core oligomer length on the phase behavior and assembly of π-conjugated peptides ER Jira, K Shmilovich, TS Kale, A Ferguson, JD Tovar, CM Schroeder ACS applied materials & interfaces 12 (18), 20722-20732, 2020 | 5 | 2020 |
| DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces MS Jones, K Shmilovich, AL Ferguson Journal of Chemical Theory and Computation 19 (21), 7908-7923, 2023 | 4 | 2023 |
| Data-Driven Approaches for Molecular Design and Simulation: From Self-Assembling Peptides to Enhanced Sampling Techniques and Atomistic Structure Generation K Shmilovich The University of Chicago, 2023 | 1 | 2023 |
| Orbital Mixer: Using atomic orbital features for basis-dependent prediction of molecular wavefunctions K Shmilovich, D Willmott, I Batalov, M Kornbluth, J Mailoa, JZ Kolter Journal of Chemical Theory and Computation 18 (10), 6021-6030, 2022 | 1 | 2022 |
| Orbital mixer machine learning method for predicting an electronic structure of an atomic system K Shmilovich, I Batalov, J Kolter, M Kornbluth, J Mailoa, D Willmott US Patent App. 17/737,733, 2023 | | 2023 |
| Multi-Fidelity Computational-Experimental Design of Self-Assembling π-Conjugated Peptides K Shmilovich, SS Panda, A Stouffer, JD Tovar, A Ferguson 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations B Mohr, K Shmilovich, I Kleinwächter, D Schneider, A Ferguson, T Bereau APS March Meeting Abstracts 2022, Z06. 010, 2022 | | 2022 |
Andrew L FergusonAssociate Professor of Molecular Engineering, University of ChicagoEmail confirmado em uchicago.edu
