Rebecca C Wade, PhD

Heidelberg Institute for Theoretical Studies 
"Rebecca Wade"
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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
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