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ORCIDRebecca C. Wade
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- affiliation: Heidelberg Institute for Theoretical Studies, Germany
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2020 – today
- 2024
[j28]Ganna Gryn'ova
, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth M. Merz Jr.:
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. J. Chem. Inf. Model. 64(15): 5737-5738 (2024)- 2023
- [j27]Lucas G. Viviani, Daria B. Kokh, Rebecca C. Wade, Antonia T. do Amaral:
Molecular Dynamics Simulations of the Human Ecto-5′-Nucleotidase (h-ecto-5′-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics. J. Chem. Inf. Model. 63(15): 4691-4707 (2023) - 2021
- [j26]Ariane Nunes-Alves, Fabian Ormersbach, Rebecca C. Wade:
Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis. J. Chem. Inf. Model. 61(7): 3708-3721 (2021) - 2020
- [j25]Jui-Hung Yuan, Sungho Bosco Han, Stefan Richter, Rebecca C. Wade, Daria B. Kokh:
Druggability Assessment in TRAPP Using Machine Learning Approaches. J. Chem. Inf. Model. 60(3): 1685-1699 (2020)
2010 – 2019
- 2019
- [j24]Neil J. Bruce, Gaurav K. Ganotra, Stefan Richter, Rebecca C. Wade:
KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding. J. Chem. Inf. Model. 59(9): 3630-3634 (2019) - [j23]Neil J. Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G. Nair, Ursula Rothlisberger, 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 Comput. Biol. 15(10) (2019) - 2017
- [j22]Wiktoria Jedwabny, Joanna Panecka-Hofman, Edyta Dyguda-Kazimierowicz, Rebecca C. Wade, W. Andrzej Sokalski:
Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition. J. Comput. Aided Mol. Des. 31(8): 715-728 (2017) - [j21]Antonia Stank, Daria B. Kokh, Max Horn, Elena Sizikova, Rebecca Neil, Joanna Panecka, Stefan Richter, Rebecca C. Wade:
TRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets. Nucleic Acids Res. 45(Webserver-Issue): W325-W330 (2017) - 2015
- [j20]Jonathan C. Fuller, Michael Martinez, Stefan Henrich, Antonia Stank, Stefan Richter, Rebecca C. Wade:
LigDig: a web server for querying ligand-protein interactions. Bioinform. 31(7): 1147-1149 (2015) - [j19]Michael Martinez, Neil J. Bruce, Julia Romanowska, Daria B. Kokh, Musa Ozboyaci, Xiaofeng Yu, Mehmet Ali Öztürk, Stefan Richter, Rebecca C. Wade:
SDA 7: A modular and parallel implementation of the simulation of diffusional association software. J. Comput. Chem. 36(21): 1631-1645 (2015) - [j18]Xiaofeng Yu, Michael Martinez, Annika L. Gable, Jonathan C. Fuller, Neil J. Bruce, Stefan Richter, Rebecca C. Wade:
webSDA: a web server to simulate macromolecular diffusional association. Nucleic Acids Res. 43(Webserver-Issue): W220-W224 (2015) - [j17]Nadinath B. Nillegoda, Janine Kirstein, Anna Szlachcic, Mykhaylo Berynskyy, Antonia Stank, Florian Stengel, Kristin Arnsburg, Xuechao Gao, Annika Scior, Ruedi Aebersold, D. Lys Guilbride, Rebecca C. Wade, Richard I. Morimoto, Matthias P. Mayer, Bernd Bukau:
Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation. Nat. 524(7564): 247-251 (2015) - 2013
- [j16]Rebecca C. Wade:
Targeting protein dynamics in drug design. J. Cheminformatics 5(S-1): 1 (2013) - [j15]Daria B. Kokh, Stefan Richter, Stefan Henrich, Paul Czodrowski, Friedrich Rippmann, Rebecca C. Wade:
TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins. J. Chem. Inf. Model. 53(5): 1235-1252 (2013) - [j14]Nadine Veith, Anna Feldman-Salit, Vlad Cojocaru, Stefan Henrich, Ursula Kummer, Rebecca C. Wade:
Organism-Adapted Specificity of the Allosteric Regulation of Pyruvate Kinase in Lactic Acid Bacteria. PLoS Comput. Biol. 9(7) (2013) - 2011
- [j13]Vlad Cojocaru, Kia Balali-Mood, Mark S. P. Sansom, Rebecca C. Wade:
Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9. PLoS Comput. Biol. 7(8) (2011)
2000 – 2009
- 2008
- [j12]Andreas Weidemann, Stefan Richter, Matthias Stein, Sven Sahle, Ralph Gauges, Razif R. Gabdoulline, Irina Surovtsova, Nils Semmelrock, Bruno Besson, Isabel Rojas, Rebecca C. Wade, Ursula Kummer:
SYCAMORE - a systems biology computational analysis and modeling research environment. Bioinform. 24(12): 1463-1464 (2008) - [j11]Stefan Richter, Anne Wenzel, Matthias Stein, Razif R. Gabdoulline, Rebecca C. Wade:
webPIPSA: a web server for the comparison of protein interaction properties. Nucleic Acids Res. 36(Web-Server-Issue): 276-280 (2008) - 2007
- [j10]Razif R. Gabdoulline, Matthias Stein, Rebecca C. Wade:
qPIPSA: Relating enzymatic kinetic parameters and interaction fields. BMC Bioinform. 8 (2007) - 2006
- [j9]Razif R. Gabdoulline, S. Ulbrich, Stefan Richter, Rebecca C. Wade:
ProSAT2 - Protein Structure Annotation Server. Nucleic Acids Res. 34(Web-Server-Issue): 79-83 (2006) - 2003
- [j8]Razif R. Gabdoulline, René Hoffmann, Florian Leitner, Rebecca C. Wade:
ProSAT: functional annotation of protein 3D structures. Bioinform. 19(13): 1723-1725 (2003) - [j7]Jan Kmunícek, Michal Bohác, Santos Luengo, Federico Gago, Rebecca C. Wade, Jirí Damborský:
Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations. J. Comput. Aided Mol. Des. 17(5-6): 299-311 (2003) - [j6]Branimir Bertosa, Biserka Kojic-Prodic, Rebecca C. Wade, Michael Ramek, Stavroula Piperaki, Anna Tsantili-Kakoulidou, Sanja Tomic:
A New Approach To Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the logP and logD Values: Application to Auxins. J. Chem. Inf. Comput. Sci. 43(5): 1532-1541 (2003) - [j5]Giacomo Finocchiaro, Ting Wang, René Hoffmann, Aitor González, Rebecca C. Wade:
DSMM: a Database of Simulated Molecular Motions. Nucleic Acids Res. 31(1): 456-457 (2003) - [j4]Razif R. Gabdoulline, Rebecca C. Wade, Dirk Walther:
MolSurfer: a macromolecular interface navigator. Nucleic Acids Res. 31(13): 3349-3351 (2003) - 2001
- [c1]Razif R. Gabdoulline, Aitor González, Rebecca C. Wade:
3D modeling of macromolecular structures and reactions in the context of genomes. German Conference on Bioinformatics 2001: 151-152
1990 – 1999
- 1998
- [j3]Sanja Tomic, Razif R. Gabdoulline, Biserka Kojic-Prodic, Rebecca C. Wade:
Classification of auxin plant hormones by interaction property similarity indices. J. Comput. Aided Mol. Des. 12(1): 63-79 (1998) - 1997
- [j2]Volkhard Helms, Rebecca C. Wade:
Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy. J. Comput. Chem. 18(4): 449-462 (1997) - 1990
- [j1]Rebecca C. Wade:
Solvation of the active site of cytochrome P450-cam. J. Comput. Aided Mol. Des. 4(2): 199-204 (1990)
Coauthor Index
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