Dr. rer. nat. Martin Kulke

Picture of Martin Kulke

Technical University of Munich

Chair of Theoretical Biophysics - Biomolecular Dynamics (Prof. Zacharias)

Postal address

Ernst-Otto-Fischer-Str. 8
85748 Garching b. München

Research Interests

  •  Protein-protein and protein-membrane interfaces
  •  Dynamic properties of protein, lipids and small organic compounds in liquid environments
  •  Enhanced sampling techniques
  •  Multiscale modeling



Authors, Title, Journal


Kulke, M.; Weraduwage, S. M.; Sharkey, T. D.; Vermaas, J. V.
Nanoscale Simulation of the Thylakoid Membrane Response to Extreme Temperatures.
Plant Cell & Environment 2023, pce.14609


Weraduwage, S. M.; Sahu, A.; Kulke, M.; Vermaas, J. V.; Sharkey, T. D.
Characterization of Promoter Elements of Isoprene‐responsive Genes and the Ability of Isoprene to Bind START Domain Transcription Factors
Plant Direct 2023, 7 (2)


Sarkar, D.; Kulke, M.; Vermaas, J. V.
LongBondEliminator: A Molecular Simulation Tool to Remove Ring Penetrations in Biomolecular Simulation Systems
Biomolecules 2023, 13 (1), 107


Kulke, M.; Vermaas, J. V.
Reversible Unwrapping Algorithm for Constant-Pressure Molecular Dynamics Simulations
J. Chem. Theory Comput. 2022, 18 (10), 6161–6171


Schulig, L.; Geist, N.; Delcea, M.; Link, A.; Kulke, M.
Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity
J. Chem. Inf. Model. 2022, 62 (17), 4200–4209


Ayala Mariscal, S. M.; Pigazzini, M. L.; Richter, Y.; Özel, M.; Grothaus, I. L.; Protze, J.; Ziege, K.; Kulke, M.; ElBediwi, M.; Vermaas, J. V.; Colombi Ciacchi, L.; Köppen, S.; Liu, F.; Kirstein, J.
Identification of a HTT-Specific Binding Motif in DNAJB1 Essential for Suppression and Disaggregation of HTT
Nat Commun 2022, 13 (1), 4692


Zwicker, P.; Geist, N.; Göbler, E.; Kulke, M.; Schmidt, T.; Hornschuh, M.; Lembke, U.; Prinz, C.; Delcea, M.; Kramer, A.; Müller, G.
Improved Adsorption of the Antimicrobial Agent Poly (Hexamethylene) Biguanide on Ti-Al-V Alloys by NaOH Treatment and Impact of Mass Coverage and Contamination on Cytocompatibility
Coatings 2021, 11 (9), 1118


Kulke, M.; Nagel, F.; Schulig, L.; Geist, N.; Gabor, M.; Mayerle, J.; Lerch, M. M.; Link, A.; Delcea, M. A
A Hypothesized Mechanism for Chronic Pancreatitis Caused by the N34S Mutation of Serine Protease Inhibitor Kazal-Type 1 Based on Conformational Studies
J. Inflamm. Res. 2021, Volume 14, 2111–2119


Schulig, L.; Grabarczyk, P.; Geist, N.; Delin, M.; Forkel, H.; Kulke, M.; Delcea, M.; Schmidt, C. A.; Link, A.
Unveiling the N-Terminal Homodimerization of BCL11B by Hybrid Solvent Replica-Exchange Simulations
Int. J. Mol. Sci. 2021, 22 (7), 3650


Buchholz, I.; McDonnell, T.; Nestler, P.; Tharad, S.; Kulke, M.; Radziszewska, A.; Ripoll, V. M.; Schmidt, F.; Hammer, E.; Toca-Herrera, J. L.; Rahman, A.; Delcea, M.
Specific Domain V Reduction of Beta-2-Glycoprotein I Induces Protein Flexibility and Alters Pathogenic Antibody Binding
Sci. Rep. 2021, 11 (1), 4542


Kulke, M.; Langel, W.
Molecular Dynamics Simulations to the Bidirectional Adhesion Signaling Pathway of Integrin ΑVβ3
Proteins Struct. Funct. Bioinforma. 2020, 88 (5), 679–688


Kulke, M.; Uhrhan, M.; Geist, N.; Brüggemann, D.; Ohler, B.; Langel, W.; Köppen, S.
Phosphorylation of Fibronectin Influences the Structural Stability of the Predicted Interchain Domain
J. Chem. Inf. Model. 2019, 59 (10), 4383–4392


Geist, N.; Kulke, M.; Schulig, L.; Link, A.; Langel, W.
Replica-Based Protein Structure Sampling Methods II: Advanced Hybrid Solvent TIGER2hs
J. Phys. Chem. B 2019, 123 (28), 5995–6006


Janke, U.; Kulke, M.; Buchholz, I.; Geist, N.; Langel, W.; Delcea, M.
Drug-Induced Activation of Integrin Alpha IIb Beta 3 Leads to Minor Localized Structural Changes
PLoS One 2019, 14 (4), e0214969


Kulke, M.
A Molecular Model for an Adhesion Complex in the Extracellular Matrix of Bone Cells
PhD Thesis, University of Greifswald, 2019


Kulke, M.; Geist, N.; Möller, D.; Langel, W.
Replica-Based Protein Structure Sampling Methods: Compromising between Explicit and Implicit Solvents
J. Phys. Chem. B 2018, 122 (29), 7295–7307


Kulke, M.; Geist, N.; Friedrichs, W.; Langel, W.
Molecular Dynamics Simulations on Networks of Heparin and Collagen
Proteins Struct. Funct. Bioinforma. 2017, 85 (6), 1119–1130


Aliev, A. E.; Kulke, M.; Khaneja, H. S.; Chudasama, V.; Sheppard, T. D.; Lanigan, R. M.
Motional Timescale Predictions by Molecular Dynamics Simulations: Case Study Using Proline and Hydroxyproline Sidechain Dynamics
Proteins Struct. Funct. Bioinforma. 2014, 82 (2), 195–215