Complete Publication List
Latest Publications
2023
“Molecular Structure and Dynamics in Wet Gecko b-Keratin”, H. Eslami, T. Materzok, and F. Müller-Plathe, ACS Biomater. Sci. Eng. 9, 257–268 (2023). [DOI: 10.1021/acsbiomaterials.2c01022] Correction: ACS Biomater. Sci. Eng. 9, 3723 (2023). [DOI: 10.1021/acsbiomaterials.3c00354]
“Understanding Humidity-Enhanced Adhesion of Geckos: Deep Neural Network-assisted Multi-Scale Molecular Modeling”, T. Materzok, H. Eslami, S. Gorb, and F. Müller-Plathe, Small 19, 2206085 (2023). [DOI: 10.1002/smll.202206085].
“Machine Learning Assisted Monte Carlo Simulation: Efficient Overlap Determination for Nonspherical Hard Bodies”, S. Bag, A. Jha, and F. Müller-Plathe, Adv. Theory Simul. 6, 2300520 (2023). [DOI: 10.1002/adts.202300520].
“Self-Assembly Pathways of Triblock Janus Particles into 3D Open Lattices”, H. Eslami and F. Müller-Plathe, Small 2306337 (2023). [DOI: 10.1002/smll.202306337]
“Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation”, S.H. Bhimineni, T. Zhou, S. Mahmoodpour, M. Singh, W. Li, S. Bag, I. Sass, and F. Müller-Plathe, Ind. Eng. Chem. Res. 62, 21385–21396 (2023). [DOI: 10.1021/acs.iecr.3c01957]
2022
“Gecko adhesion on flat and rough surfaces: Simulations with a multi-scale molecular model”, T. Materzok, D. De Boer, S. Gorb, and F. Müller-Plathe, Small 18, 2201674 (2022). [DOI: 10.1002/smll.202201674]
“Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights”, D. Surblys, F. Müller-Plathe, and T. Ohara, J. Phys. Chem. A 126, 5506–5516 (2022). [DOI: 10.1021/acs.jpca.2c03934]
“Compatibilization Efficiency of Graft Copolymers in Incompatible Polymer Blends: Dissipative Particle Dynamics Simulations Combined with Machine Learning”, T. Zhou, D. Qiu, Z. Wu, S.A.N. Alberti, S. Bag, J. Schneider, J. Meyer, J. Gámez, M. Gieler, M. Reithmeier, A. Seidel, and F. Müller-Plathe, Macromolecules 55, 7893−7907 (2022). [DOI: 10.1021/acs.macromol.2c00821]
“Water Uptake by Gecko b-Keratin and the Influence of the Relative Humidity on its Mechanical and Volumetric Properties”, M. Khani, T. Materzok, H. Eslami, S. Gorb, and F. Müller-Plathe, J. R. Soc. Interface 19, 20220372 (2022). [DOI: 10.1098/rsif.2022.0372]
“How does gecko keratin stick to hydrophilic and hydrophobic surfaces in the presence and absence of water? An atomistic molecular-dynamics investigation”, T. Materzok, A. Canestraight, S. Gorb, and F. Müller-Plathe, ACS Nano 16, 19261–19270 (2022). [DOI: 10.1021/acsnano.2c08627]
“Toward a mobility preserving coarse-grained model: A data driven approach”, S. Bag, M.K. Meinel, and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 7108–7120 (2022). [DOI: 10.1021/acs.jctc.2c00898]
