Short biography

Rebecca Wade studied at the University of Oxford (B.A. Hons. in physics, 1985; D. Phil. in Molecular Biophysics, 1988). She then did postdoctoral research at the universities of Houston and Illinois, primarily in biomolecular simulation, before taking up a position as a group leader in the Structural and Computational Biology Programme at the European Molecular Biology Laboratory (EMBL) in Heidelberg in 1992. Rebecca Wade set up the Molecular and Cellular Modeling Group at the EML (later EML Research and then HITS) in 2001. She was Adjunct Professor at the International University in Germany in Bruchsal from 2001-2003. She was appointed full Professor at Heidelberg University in 2012 and is a member of the Faculty of Biosciences.

Research interests

In the Molecular and Cellular Modeling group, our main focus is on proteins and finding out how they interact with their molecular binding partners and function. We develop and apply computational approaches to address questions such as: How do proteins recognize and distinguish their binding partners? How tightly and quickly do they bind? By what mechanisms do they bind? Can binding partners and binding modes be predicted? Our studies are mostly based on the three-dimensional structures of macromolecules. We aim to make concerted use of bioinformatics and physical simulation approaches in order to develop methods for understanding how biomolecules work and aiding the rational design of therapeutic agents. Techniques cover a wide spectrum from interactive, web-based visualization tools to complex molecular and Brownian dynamics simulations. Applications range from in-depth simulation studies of particular proteins to large-scale computational analysis of protein families.

Professional activities

















  • Stein M, Gabdoulline R, Beßon B, Wade R (2006). Beilstein Proceedings of the 2nd Conference on ’Experimental Standard Conditions of Enzyme Characterizations (ESCEC)’ em Ruedesheim (2007) em, In The Estimation of Kinetic Parameters in Systems Biology by Comparing Molecular Interaction Fields of Enzymes, pp. 237–253, 19-23 March 746
  • Stein M, Gabdoulline RR, Wade RC (2006). Integrating Structural and Kinetic Enzymatic Information in Systems Biology, In NIC Workshop 2006 ’From Computational Biophysics to Systems Biology’, 6–9 June, John von Neumann Institute for Computing, Juelich, vol. 34 of NIC Series, pp. 129–132 689
  • K. S, T. W, R.C. W (2006). Molecular Docking, In Encyclopedic Reference of Genomics and Proteomics in Molecular Medicine, pp. pp1149–1153, Ed. Ganten,D. and Ruckpaul, K., Springer 690
  • Gabdoulline RR, Ulbrich S, Richter S, Wade RC (2006). ProSAT2-Protein Structure Annotation Server, Nucleic Acids Research 34(Web Server):W79-W83 691
  • Hallingbäck HR, Gabdoulline RR, Wade RC (2006). Comparison of the binding and reactivity of plant and mammalian peroxidases to indole derivatives by computational docking, Biochemistry 45(9):2940-2950 692
  • Spaar A, Dammer C, Gabdoulline RR, Wade RC, Helms V (2006). Diffusional encounter of barnase and barstar, Biophysical Journal 90(6):1913-1924 693
  • Wang T, Wade RC (2006). Force Field Effects on a beta-sheet Protein Domain Structure in Thermal Unfolding Simulations, J. Chem. Theory Comput. 2(1):140-148 694
  • Jalkanen KJ, Jürgensen VW, Claussen A, Rahim A, Jensen GM, Wade RC, Nardi F, Jung C, Degtyarenko IM, Nieminen RM, Herrmann F, Knapp-Mohammady M, Niehaus TA, Frimand K, Suhai S (2006). Use of Vibrational Spectroscopy to Study Protein and DNA Structure, Hydration, and Binding of Biomolecules: A Combined Theoretical and Experimental Approach, Int. J. Quantum Chem. 106(5):1160-1198 695
  • Cruciani G, Carosati E, Wade R, Baroni M (2006). Characterization of Protein- Binding Sites and Ligands Using Molecular Interaction Fields, In Comprehensive Medicinal Chemistry II, vol. 4, pp. 237–253, Ed. Triggle, D.J. and Taylor, J.B., Elsevier: Oxford 747
  • Motiejunas D, Wade R (2006). Structural, Energetic and Dynamic Aspects of Ligand-Receptor Interactions, In Comprehensive Medicinal Chemistry II, vol. 4, pp. pp.193–213, Ed. Triggle, D.J. and Taylor, J.B., Elsevier: Oxford 748
  • Stein M, Gabdoulline R, Wade R (2006). From Computational Biophysics to Systems Biology 2006, In Integrating Structural and Kinetic Enzymatic Information in Systems Biology, vol. 34 of NIC Series, pp. 129–132, Hansmann, Ulrich H.E.; Meinke, Jan; Mohanty, Sandipan; Zimmermann, Olav (Eds.) 749
  • Wang T, Wade R (2006). Force Field Effects on a b-sheet Protein Domain Structure in Thermal Unfolding Simulations, J Chem Theory and Comput 2:140–148 750



















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