Ruprecht-Karls-Universität Heidelberg

Rebecca Wade
ZMBH Research Group Leader

Im Neuenheimer Feld 282
69120 Heidelberg

Office on campus currently located at:
R 2/332 (2nd floor)
Im Neuenheimer Feld 205
69120 Heidelberg, Germany
Tel.: + 49-6221 541 4633

Lab located at:
Schloß-Wolfsbrunnenweg 35
69118 Heidelberg, Germany
Tel.: + 49-6221 533 247
Fax: + 49-6221 533 298

Homepage at the Heidelberg Institute for Theoretical Studies

Molecular and Cellular Modeling

Molecular recognition, binding and catalysis are fundamental processes in cell function. The ability to understand how macromolecules interact with their binding partners and participate in complex cellular networks is crucial to prediction of macromolecular function, and to applications such as protein engineering and structure-based drug design.

The Molecular and Cellular Modeling (MCM) group works on the development and application of computer-aided methods to predict and simulate biomolecular interactions. The focus is on proteins and our computational approaches are mostly based on the three-dimensional structures of macromolecules. Techniques cover a wide spectrum from interactive, web-based visualization tools to molecular and Brownian dynamics simulations.

Selected recent publications
Original Papers

Nunes-Alves A, Kokh DB, Wade RC (2021). Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations, Current Research in Structural Biology 3:106-111

Berger B, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, Schröder M, Neil R, Wang J, Navratilova I, Bomke J, Elkins JM, Müller S, Frech M, Wade RC, Knapp S (2021). Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2, Cell Chemical Biology,S2451945621000039

Mukherjee G, Nandekar PP, Wade RC (2021). An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase, Commun Biol 4:55

Yuan J, Han SB, Richter S, Wade RC, Kokh DB (2020). Druggability Assessment in TRAPP Using Machine Learning Approaches, J. Chem. Inf. Model. 60(3):1685-1699

Bruce NJ, Narzi D, Trpevski D, Keulen SCv, Nair AG, Röthlisberger U, Wade RC, Carloni P, Kotaleski JH (2019). Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals, PLoS Comput Biol 15(10):e1007382

Öztürk MA, Cojocaru V, Wade RC (2018). Toward an Ensemble View of Chromatosome Structure: A Paradigm Shift from One to Many, Structure 26(8):1050-1057

Douglas RG, Nandekar P, Aktories J, Kumar H, Weber R, Sattler JM, Singer M, Lepper S, Sadiq SK, Wade RC, Frischknecht F (2018). Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments, PLoS Biol 16(7):e2005345

Kokh DB, Amaral M, Bomke J, Grädler U, Musil D, Buchstaller H, Dreyer MK, Frech M, Lowinski M, Vallee F, Bianciotto M, Rak A, Wade RC (2018). Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations, J. Chem. Theory Comput. 14(7):3859-3869

Amaral M, Kokh DB, Bomke J, Wegener A, Buchstaller HP, Eggenweiler HM, Matias P, Sirrenberg C, Wade RC, Frech M (2017). Protein conformational flexibility modulates kinetics and thermodynamics of drug binding, Nat Commun 8(1),2276

Nillegoda NB, Stank A, Malinverni D, Alberts N, Szlachcic A, Barducci A, Rios PDL, Wade RC, Bukau B (2017). Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes., eLife 6,e24560


Nunes-Alves A, Kokh DB, Wade RC (2020). Recent progress in molecular simulation methods for drug binding kinetics, Current Opinion in Structural Biology 64:126-133

Öztürk MA, De M, Cojocaru V, Wade RC (2020). Chromatosome Structure and Dynamics from Molecular Simulations, Annu. Rev. Phys. Chem. 71(1):101-119

Bruce NJ, Ganotra GK, Kokh DB, Sadiq SK, Wade RC (2018). New approaches for computing ligand–receptor binding kinetics, Current Opinion in Structural Biology 49:1-10

Stank A, Kokh DB, Fuller JC, Wade RC (2016). Protein Binding Pocket Dynamics, Acc. Chem. Res. 49(5):809-815

Ozboyaci M, Kokh DB, Corni S, Wade RC (2016). Modeling and simulation of protein–surface interactions: achievements and challenges, Quart. Rev. Biophys. 49,e4

A model of the membrane-bound human cytochrome P450 2C9, an enzyme essential for drug metabolism in the human liver (Cojocaru et al., PLoS Comput. Biol., (2011) 7(8):e1002152.).

Snapshot from a Brownian dynamics simulation of fungal surface-active hydrophobin protein molecules diffusing in the presence of a surface (Mereghetti & Wade, BMC Biophysics, (2011) 4:9.).