Rebecca C Wade (R C Wade)

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 44

Top Venues

Nature communications

Journal of chemical theory and computation

Journal of chemical information and modeling

Journal of molecular recognition : JMR

Ruprecht Karls Universitat Heidelberg

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Ruprecht Karls Universitat Heidelberg

Germany

Professor :: Biosciences

Heidelberg Institute for Theoretical Studies

Germany

Group Leader

European Molecular Biology Laboratory

Germany

Group Leader

University of Houston

United States

Postdoc :: Chemistry

Publications

Rebecca C Wade
Editorial: The Journal of Molecular Recognition: Changing of the guard. Journal of molecular recognition : JMR 37 (3) (2024)
Giulia D'Arrigo, Daria B Kokh, Ariane Nunes Alves, Rebecca C Wade
Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD. Communications biology 7 (1) (2024)
Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C Wade, Ariane Nunes-Alves, Thereza A Soares, Kenneth Merz
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. Journal of chemical information and modeling 64 (15) (2024)
Rebecca C Wade
Editorial: The Journal of Molecular Recognition: Changing of the guard. Journal of molecular recognition : JMR (2024)
Rebecca C Wade
Editorial: The Journal of Molecular Recognition: Changing of the guard. Journal of molecular recognition : JMR 37 (3) (2024)
Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, Rebecca C Wade
Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome P450 2B4. Protein science : a publication of the Protein Society 33 (10) (2024)
Sumit Mukesh, Goutam Mukherjee, Ridhima Singh, Nathan Steenbuck, Carolina Demidova, Prachi Joshi, Abhay T Sangamwar, Rebecca C Wade
Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance. Communications chemistry 6 (1) (2023)
M Tanvir Rahman, M Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J Kastaniotis, Rebecca C Wade, Rikkert K Wierenga, J Kalervo Hiltunen, Kaija J Autio
An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature communications 14 (1) (2023)
Lucas Gasparello Viviani, Daria B Kokh, Rebecca C Wade, Antonia Tavares do Amaral
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 (2023)
M Tanvir Rahman, M Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J Kastaniotis, Rebecca C Wade, Rikkert K Wierenga, J Kalervo Hiltunen, Kaija J Autio
An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature communications 14 (1) (2023)
Ainara Claveras Cabezudo, Christina Athanasiou, Alexandros Tsengenes, Rebecca C Wade
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 (2023)
M Tanvir Rahman, M Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J Kastaniotis, Rebecca C Wade, Rikkert K Wierenga, J Kalervo Hiltunen, Kaija J Autio
An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature communications 14 (1) (2023)
M Tanvir Rahman, M Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J Kastaniotis, Rebecca C Wade, Rikkert K Wierenga, J Kalervo Hiltunen, Kaija J Autio
An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature communications 14 (1) (2023)
M Tanvir Rahman, M Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J Kastaniotis, Rebecca C Wade, Rikkert K Wierenga, J Kalervo Hiltunen, Kaija J Autio
An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nature communications 14 (1) (2023)
Olivia Eriksson, Upinder Singh Bhalla, Kim T Blackwell, Sharon M Crook, Daniel Keller, Andrei Kramer, Marja-Leena Linne, Ausra Saudargienė, Rebecca C Wade, Jeanette Hellgren Kotaleski
Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows. eLife 11 (2022)
Alejandro Toral-Lopez, Daria B Kokh, Enrique G Marin, Rebecca C Wade, Andrés Godoy
Graphene BioFET sensors for SARS-CoV-2 detection: a multiscale simulation approach. Nanoscale advances 4 (14) (2022)
Luca Costantino, Stefania Ferrari, Matteo Santucci, Outi M H Salo-Ahen, Emanuele Carosati, Silvia Franchini, Angela Lauriola, Cecilia Pozzi, Matteo Trande, Gaia Gozzi, Puneet Saxena, Giuseppe Cannazza, Lorena Losi, Daniela Cardinale, Alberto Venturelli, Antonio Quotadamo, Pasquale Linciano, Lorenzo Tagliazucchi, Maria Gaetana Moshella, Remo Guerrini, Salvatore Pacifico, Rosaria Luciani, Filippo Genovese, Stefan Henrich, Silvia Alboni, Nuno Santarem, Anabela da Silva Cordeiro, Elisa Giovannetti, Godefridus J Peters, Paolo Pinton, Alessandro Rimessi, Gabriele Cruciani, Robert M Stroud, Rebecca C Wade, Stefano Mangani, Gaetano Marverti, Domenico D'Arca, Glauco Ponterini, Maria Paola Costi
Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth. eLife 11 (2022)
Joanna Panecka-Hofman, Ina Poehner, Rebecca C Wade
Anti-trypanosomatid structure-based drug design - lessons learned from targeting the folate pathway. Expert opinion on drug discovery 17 (9) (2022)
Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca C Wade
Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. Journal of medicinal chemistry 65 (13) (2022)
Thanasis Rogdakis, Despoina Charou, Alessia Latorrata, Eleni Papadimitriou, Alexandros Tsengenes, Christina Athanasiou, Marianna Papadopoulou, Constantina Chalikiopoulou, Theodora Katsila, Isbaal Ramos, Kyriakos C Prousis, Rebecca C Wade, Kyriaki Sidiropoulou, Theodora Calogeropoulou, Achille Gravanis, Ioannis Charalampopoulos
Development and Biological Characterization of a Novel Selective TrkA Agonist with Neuroprotective Properties against Amyloid Toxicity. Biomedicines 10 (3) (2022)
Goutam Mukherjee, Prajwal P Nandekar, Rebecca C Wade
An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase. Communications biology 4 (1) (2021)
Ariane Nunes Alves, Fabian Ormersbach, Rebecca C Wade
Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis. Journal of chemical information and modeling 61 (7) (2021)
Manuel Glaser, Neil J Bruce, Sungho Bosco Han, Rebecca C Wade
Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics. The journal of physical chemistry. B 125 (18) (2021)
Marc Bianciotto, Paraskevi Gkeka, Daria B Kokh, Rebecca C Wade, Hervé Minoux
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics. Journal of chemical theory and computation 17 (10) (2021)
Giulia Paiardi, Maria Milanesi, Rebecca C Wade, Pasqualina D'Ursi, Marco Rusnati
A Bittersweet Computational Journey among Glycosaminoglycans. Biomolecules 11 (5) (2021)
S Kashif Sadiq, Abraham Muñiz Chicharro, Patrick Friedrich, Rebecca C Wade
Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations. Journal of chemical theory and computation (2021)
Daria B Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C Wade
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories. The Journal of chemical physics 153 (12) (2021)
Muhammad Aslam, Nirosiya Kandasamy, Anwar Ullah, Nagarajan Paramasivam, Mehmet Ali Öztürk, Saima Naureen, Abida Arshad, Mazhar Badshah, Kafaitullah Khan, Muhammad Wajid, Rashda Abbasi, Muhammad Ilyas, Roland Eils, Matthias Schlesner, Rebecca C Wade, Nafees Ahmad, Jakob von Engelhardt
Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson's disease. NPJ genomic medicine 6 (1) (2021)
Daria B Kokh, Rebecca C Wade
G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from τRAMD Simulations. Journal of chemical theory and computation 17 (10) (2021)
Martin Reinhardt, Neil J Bruce, Daria B Kokh, Rebecca C Wade
Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics. Journal of chemical theory and computation 17 (6) (2021)
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin P Joseph, Cathrine Bergh, Maria Kuzikov, Elisa Costanzi, Candida Manelfi, Paola Storici, Philip Gribbon, Andrea R Beccari, Carmine Talarico, Francesca Spyrakis, Erik Lindahl, Andrea Zaliani, Paolo Carloni, Rebecca C Wade, Francesco Musiani, Daria B Kokh, Sybille Krauß
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics. ACS pharmacology & translational science 4 (3) (2021)
Jui-Hung Yuan, Sungho Bosco Han, Stefan Richter, Rebecca C Wade, Daria B Kokh
Druggability Assessment in TRAPP Using Machine Learning Approaches. Journal of chemical information and modeling 60 (3) (2020)
Philip Weidner, Michaela Söhn, Torsten Schroeder, Laura Helm, Veronika Hauber, Tobias Gutting, Johannes Betge, Christoph Röcken, Florian N Rohrbacher, Vijaya R Pattabiraman, Jeffrey W Bode, Rony Seger, Daniel Saar, Ariane Nunes Alves, Rebecca C Wade, Matthias P A Ebert, Elke Burgermeister
Myotubularin-related protein 7 activates peroxisome proliferator-activated receptor-gamma. Oncogenesis 9 (6) (2020)
Neil J Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G Nair, Ursula Röthlisberger, Rebecca C Wade, Paolo Carloni, Jeanette Hellgren Kotaleski
Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals. PLoS computational biology 15 (10) (2019)
Ghulam Mustafa, Prajwal P Nandekar, Neil J Bruce, Rebecca C Wade
Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19. International journal of molecular sciences 20 (18) (2019)
Neil J Bruce, Gaurav K Ganotra, Stefan Richter, Rebecca C Wade
KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding. Journal of chemical information and modeling 59 (9) (2019)
Rebecca C Wade, Outi M H Salo-Ahen
Molecular Modeling in Drug Design. Molecules (Basel, Switzerland) 24 (2) (2019)
Christina Heroven, Victoria Georgi, Gaurav K Ganotra, Paul Brennan, Finn Wolfreys, Rebecca C Wade, Amaury E Fernández-Montalván, Apirat Chaikuad, Stefan Knapp
Halogen-Aromatic π Interactions Modulate Inhibitor Residence Times. Angewandte Chemie (International ed. in English) 57 (24) (2018)
Daria B Kokh, Marta Amaral, Joerg Bomke, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Matthias K Dreyer, Matthias Frech, Maryse Lowinski, Francois Vallee, Marc Bianciotto, Alexey Rak, Rebecca C Wade
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations. Journal of chemical theory and computation 14 (7) (2018)
Daniela Begolo, Isabel M Vincent, Federica Giordani, Ina Pöhner, Michael J Witty, Timothy G Rowan, Zakaria Bengaly, Kirsten Gillingwater, Yvonne Freund, Rebecca C Wade, Michael P Barrett, Christine Clayton
The trypanocidal benzoxaborole AN7973 inhibits trypanosome mRNA processing. PLoS pathogens 14 (9) (2018)
Catherine A Moreau, Saligram P Bhargav, Hirdesh Kumar, Katharina A Quadt, Henni Piirainen, Léanne Strauss, Jessica Kehrer, Martin Streichfuss, Joachim Pius Spatz, Rebecca C Wade, Inari Kursula, Friedrich Frischknecht
A unique profilin-actin interface is important for malaria parasite motility. PLoS pathogens 13 (5) (2017)
Rafiullah Rafiullah, Alyssa B Long, Anna A Ivanova, Hazrat Ali, Simone Berkel, Ghulam Mustafa, Nagarajan Paramasivam, Matthias Schlesner, Stefan Wiemann, Rebecca C Wade, Eugen Bolthauser, Martin Blum, Richard A Kahn, Tamara Caspary, Gudrun A Rappold
A novel homozygous ARL13B variant in patients with Joubert syndrome impairs its guanine nucleotide-exchange factor activity. European journal of human genetics : EJHG 25 (12) (2017)
Marta Amaral, Daria B Kokh, J Bomke, A Wegener, H P Buchstaller, H M Eggenweiler, Pedro M Matias, C Sirrenberg, Rebecca C Wade, M Frech
Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nature communications 8 (1) (2017)
Nadinath B Nillegoda, Antonia Stank, Duccio Malinverni, Niels Alberts, Anna Szlachcic, Alessandro Barducci, Paolo De Los Rios, Rebecca C Wade, Bernd Gerhard Bukau
Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes. eLife 6 (2017)

Rebecca C Wade.css-eqlu8i{font-size:small;padding-left:4px;} (R C Wade)

Publication Activity (10 Years)

Top Topics

Top Venues

Rebecca C Wade (R C Wade)