Rebecca C Wade, PhD
Affiliations: | Heidelberg Institute for Theoretical Studies |
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Schimunek J, Seidl P, Elez K, et al. (2023) A community effort in SARS-CoV-2 drug discovery. Molecular Informatics |
Mukesh S, Mukherjee G, Singh R, et al. (2023) Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance. Communications Chemistry. 6: 201 |
Viviani LG, Kokh DB, Wade RC, et al. (2023) Molecular Dynamics Simulations of the Human Ecto-5'-Nucleotidase (h-ecto-5'-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics. Journal of Chemical Information and Modeling. 63: 4691-4707 |
Claveras Cabezudo A, Athanasiou C, Tsengenes A, et al. (2023) Scaling Protein-Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments. Journal of Chemical Theory and Computation |
Tanvir Rahman M, Kristian Koski M, Panecka-Hofman J, et al. (2023) An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature Communications. 14: 619 |
Panecka-Hofman J, Poehner I, Wade R. (2022) Anti-trypanosomatid structure-based drug design - lessons learned from targeting the folate pathway. Expert Opinion On Drug Discovery |
Pöhner I, Quotadamo A, Panecka-Hofman J, et al. (2022) Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. Journal of Medicinal Chemistry |
Rogdakis T, Charou D, Latorrata A, et al. (2022) Development and Biological Characterization of a Novel Selective TrkA Agonist with Neuroprotective Properties against Amyloid Toxicity. Biomedicines. 10 |
Sadiq SK, Muñiz Chicharro A, Friedrich P, et al. (2021) Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations. Journal of Chemical Theory and Computation |
Kokh DB, Wade RC. (2021) G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from τRAMD Simulations. Journal of Chemical Theory and Computation |