| Proton-coupled conformational activation of SARS coronavirus main proteases and opportunity for designing small-molecule broad-spectrum targeted covalent inhibitors N Verma, JA Henderson, J Shen Journal of the American Chemical Society 142 (52), 21883-21890, 2020 | 57 | 2020 |
| 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), 115101, 2020 | 45 | 2020 |
| Predicting catalytic proton donors and nucleophiles in enzymes: How adding dynamics helps elucidate the structure–function relationships Y Huang, Z Yue, CC Tsai, JA Henderson, J Shen The journal of physical chemistry letters 9 (6), 1179-1184, 2018 | 36 | 2018 |
| How ligand protonation state controls water in protein–ligand binding JA Henderson, RC Harris, CC Tsai, J Shen The journal of physical chemistry letters 9 (18), 5440-5444, 2018 | 26 | 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 | 24 | 2022 |
| Alternative proton-binding site and long-distance coupling in Escherichia coli sodium–proton antiporter NhaA JA Henderson, Y Huang, O Beckstein, J Shen Proceedings of the National Academy of Sciences 117 (41), 25517-25522, 2020 | 22 | 2020 |
| Membrane docking of the synaptotagmin 7 C2A domain: computation reveals interplay between electrostatic and hydrophobic contributions NL Chon, JR Osterberg, J Henderson, HM Khan, N Reuter, JD Knight, ... Biochemistry 54 (37), 5696-5711, 2015 | 21 | 2015 |
| 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 |
| Continuous constant pH molecular dynamics simulations of transmembrane proteins Y Huang, JA Henderson, J Shen Structure and Function of Membrane Proteins, 275-287, 2021 | 13 | 2021 |
| 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), 1563-1563, 2022 | 11 | 2022 |
| Multivalent lipid targeting by the calcium-independent C2A domain of synaptotagmin-like protein 4/granuphilin AA Alnaas, A Watson-Siriboe, S Tran, M Negussie, JA Henderson, ... Journal of Biological Chemistry 296, 2021 | 11 | 2021 |
| Exploring the pH-and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II JA Henderson, J Shen Journal of chemical information and modeling 62 (1), 150-158, 2021 | 9 | 2021 |
| Exploring the pH-Dependent Structure–Dynamics–Function Relationship of Human Renin S Ma, JA Henderson, J Shen Journal of chemical information and modeling 61 (1), 400-407, 2020 | 9 | 2020 |
| Multivalent lipid targeting by the calcium-independent C2A domain of Slp-4/granuphilin AA Alnaas, A Watson-Siriboe, S Tran, M Negussie, JA Henderson, ... bioRxiv, 2020 | 1 | 2020 |
| How ligand protonation state controls water in protein-ligand binding J Shen, J Henderson ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Activation of Hv1 by constant pH molecular dynamics J Henderson, R Harris, Y Huang, J Shen ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| How binding site water and inhibitor protonation modulate the selectivities of beta-secretase 1 inhibitors J Shen, J Henderson ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Activation of the Voltage Gated Proton Channel Hv1: A Constant pH Molecular Dynamics Study JA Henderson, J Shen Biophysical Journal 116 (3), 435a-436a, 2019 | | 2019 |
| Profiling cathepsin D and BACE2: Flap dynamics and interaction with a BACE1 inhibitor J Shen, J Henderson, CC Tsai ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Multivalent Membrane Lipid Targeting by the Calcium-Independent C2A Domain of Slp-4/Granuphilin A Watson-Siriboe, A Alnaas, J Henderson, S Tran, JR Osterberg, ... Biophysical Journal 114 (3), 275a, 2018 | | 2018 |
Jana ShenProfessor of Pharmaceutical Sciences, University of Maryland School of PharmacyVerified email at rx.umaryland.edu
