| Predictive Minisci late stage functionalization with transfer learning E King-Smith, FA Faber, U Reilly, AV Sinitskiy, Q Yang, B Liu, D Hyek, ... Nature Communications 15 (1), 426, 2024 | 8* | 2024 |
| Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models? EP Tysinger, BK Rai, AV Sinitskiy Journal of Chemical Information and Modeling 63 (6), 1734-1744, 2023 | 10 | 2023 |
| Manganese-Porphyrin-Catalyzed CH Fluorination: Hydrocarbons, But Not Drugs? V Vennelakanti, A Sinitskiy | | 2022 |
| Computational IR spectroscopy of insulin dimer structure and conformational heterogeneity CJ Feng, A Sinitskiy, V Pande, A Tokmakoff The Journal of Physical Chemistry B 125 (18), 4620-4633, 2021 | 16 | 2021 |
| Physical machine learning outperforms" human learning" in Quantum Chemistry AV Sinitskiy, VS Pande arXiv preprint arXiv:1908.00971, 2019 | 17* | 2019 |
| Intradomain interactions in an NMDA receptor fragment mediate N-glycan processing and conformational sampling GP Subedi, AV Sinitskiy, JT Roberts, KR Patel, VS Pande, AW Barb Structure 27 (1), 55-65. e3, 2019 | 12 | 2019 |
| N-glycan processing in NMDA ligand binding domain depends on glycan-polypeptide and intradomain interactions GP Subedi, AV Sinitskiy, JT Roberts, KR Patel, VS Pande, AW Barb GLYCOBIOLOGY 28 (12), 1032-1032, 2018 | | 2018 |
| Deep neural network computes electron densities and energies of a large set of organic molecules faster than density functional theory (DFT) AV Sinitskiy, VS Pande arXiv preprint arXiv:1809.02723, 2018 | 49 | 2018 |
| Computer simulations predict high structural heterogeneity of functional state of NMDA receptors AV Sinitskiy, VS Pande Biophysical Journal 115 (5), 841-852, 2018 | 10 | 2018 |
| Glycan-Protein Interactions in NMDA Receptors Revealed with Computational Modeling and NMR Spectroscopy AV Sinitskiy, GP Subedi, AW Barb, VS Pande Biophysical Journal 114 (3), 338a, 2018 | | 2018 |
| Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics AV Sinitskiy, VS Pande The Journal of Chemical Physics 148 (4), 2018 | 6 | 2018 |
| Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM) AV Sinitskiy, GA Voth The Journal of Chemical Physics 148 (1), 2018 | 15 | 2018 |
| Simulated dynamics of glycans on ligand-binding domain of NMDA receptors reveals strong dynamic coupling between glycans and protein core AV Sinitskiy, VS Pande Journal of Chemical Theory and Computation 13 (11), 5496-5505, 2017 | 19 | 2017 |
| Computationally discovered potentiating role of glycans on NMDA receptors AV Sinitskiy, NH Stanley, DH Hackos, JE Hanson, BD Sellers, VS Pande Scientific Reports 7 (1), 44578, 2017 | 31 | 2017 |
| Fine-tuned allosteric regulation of neuronal NMDA receptors with potential therapeutic importance N Stanley, A Sinitskiy, B Sellers, V Pande ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Seeing the invisible: Dynamics of glycans on neuronal NMDA receptors A Sinitskiy, N Stanley, V Pande ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Highly coarse-grained representations of transmembrane proteins JJ Madsen, AV Sinitskiy, J Li, GA Voth Journal of Chemical Theory and Computation 13 (2), 935-944, 2017 | 19 | 2017 |
| Folding@ home dares schizophrenia, or molecular dynamics simulations of not-molecular-dynamics-accessible (NMDA) receptors A Sinitskiy, N Stanley, V Pande ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Nuclear quantum effects and classical potential energy surfaces: Two classical quasiparticles per quantum particle A Sinitskiy, G Voth ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Cations stiffen actin filaments by adhering a key structural element to adjacent subunits GM Hocky, JL Baker, MJ Bradley, AV Sinitskiy, EM De La Cruz, GA Voth The Journal of Physical Chemistry B 120 (20), 4558-4567, 2016 | 46 | 2016 |
Gregory A. VothHaig P. Papazian Distinguished Service Professor, Department of Chemistry, The University of ChicagoVerified email at uchicago.edu
