| Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase Inhibitors R Liu, Z Yue, CC Tsai, J Shen J. Am. Chem. Soc. 141 (16), 6553-6560, 2019 | 88 | 2019 |
| Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals BP Bloom, LB Zhao, Y Wang, DH Waldeck, R Liu, P Zhang, DN Beratan The Journal of Physical Chemistry C 117 (43), 22401-22411, 2013 | 66 | 2013 |
| Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors JA Henderson, N Verma, RC Harris, R Liu, J Shen The Journal of chemical physics 153 (11), 2020 | 45 | 2020 |
| Predicting reactive cysteines with implicit-solvent-based continuous constant pH molecular dynamics in amber RC Harris, R Liu, J Shen Journal of chemical theory and computation 16 (6), 3689-3698, 2020 | 37 | 2020 |
| Directing charge transfer in quantum dot assemblies BP Bloom, R Liu, P Zhang, S Ghosh, R Naaman, DN Beratan, ... Accounts of Chemical Research 51 (10), 2565-2573, 2018 | 31 | 2018 |
| GPU-accelerated all-atom particle-mesh Ewald continuous constant pH molecular dynamics in Amber JA Harris, R Liu, V Martins de Oliveira, EA Vázquez-Montelongo, ... Journal of chemical theory and computation 18 (12), 7510-7527, 2022 | 22 | 2022 |
| Constant ph molecular dynamics simulations: Current status and recent applications VM de Oliveira, R Liu, J Shen Current opinion in structural biology 77, 102498, 2022 | 20 | 2022 |
| Reactivities of the front pocket N-terminal cap cysteines in human kinases R Liu, S Zhan, Y Che, J Shen Journal of medicinal chemistry 65 (2), 1525-1535, 2021 | 18 | 2021 |
| Controlling the electron-transfer kinetics of quantum-dot assemblies R Liu, BP Bloom, DH Waldeck, P Zhang, DN Beratan The Journal of Physical Chemistry C 121 (27), 14401-14412, 2017 | 14 | 2017 |
| Profiling MAP kinase cysteines for targeted covalent inhibitor design R Liu, N Verma, JA Henderson, S Zhan, J Shen RSC Medicinal Chemistry 13 (1), 54-63, 2022 | 13 | 2022 |
| Improving solar cell performance using quantum dot triad charge-separation engines R Liu, BP Bloom, DH Waldeck, P Zhang, DN Beratan The Journal of Physical Chemistry C 122 (11), 5924-5934, 2018 | 12 | 2018 |
| A Guide to the Continuous Constant pH Molecular Dynamics Methods in Amber and CHARMM [Article v1. 0] JA Henderson, R Liu, JA Harris, Y Huang, VM de Oliveira, J Shen Living journal of computational molecular science 4 (1), 2022 | 10 | 2022 |
| Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases A Romany, R Liu, S Zhan, J Clayton, J Shen Journal of chemical information and modeling 63 (8), 2483-2494, 2023 | 6 | 2023 |
| Quantum Descriptors for Predicting and Understanding the Structure–Activity Relationships of Michael Acceptor Warheads R Liu, EA Vázquez-Montelongo, S Ma, J Shen Journal of chemical information and modeling 63 (15), 4912-4923, 2023 | 2 | 2023 |
| Interrogating Proteome-wide Cysteine Ligandabilities: Crystallography Meets Chemoproteomics Through Machine Learning. R Liu, J Clayton, M Shen, J Shen Biorxiv: the Preprint Server for Biology, 2023 | 1 | 2023 |
| Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis P Mahinthichaichan, R Liu, QN Vo, CR Ellis, L Stavitskaya, J Shen Journal of chemical information and modeling 63 (7), 2196-2206, 2023 | 1 | 2023 |
| Machine Learning Models to Interrogate Proteomewide Covalent Ligandabilities Directed at Cysteines R Liu, J Clayton, M Shen, S Bhatnagar, J Shen bioRxiv, 2023 | 1 | 2023 |
| Enabling proteome-wide targeted covalent drug discovery with machine learning R Liu, JA Clayton, M Shen, J Shen Biophysical Journal 123 (3), 551a, 2024 | | 2024 |
| Protein pKa predictions with machine learning M Shen, R Liu, J Shen Biophysical Journal 123 (3), 549a, 2024 | | 2024 |
| Machine learning models for predicting reactivities of chloroacetamides CA Peeples, R Liu, J Shen Biophysical Journal 123 (3), 549a, 2024 | | 2024 |
Jana ShenProfessor of Pharmaceutical Sciences, University of Maryland School of PharmacyVerified email at rx.umaryland.edu
