2023
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Arne Thies, Vikram Sunkara, Sourav Ray, Hanna Wulkow, M. Özgür Celik, Fatih Yergöz, Christof Schütte, Christoph Stein, Marcus Weber, Stefanie Winkelmann |
Modelling altered signalling of G-protein coupled receptors in inflamed environment to advance drug design
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Scientific Reports, 13(607), 2023 |
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DOI
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2022
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Luca Donati, Marcus Weber, Bettina G. Keller |
A review of Girsanov Reweighting and of Square Root Approximation for building molecular Markov State Models
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Journal of Mathematical Physics, 63(12), pp. 123306-1-123306-21, 2022 |
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DOI
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Alberto Montefusco, Christof Schütte, Stefanie Winkelmann |
A route to the hydrodynamic limit of a reaction-diffusion master equation using gradient structures
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SIAM Journal on Applied Mathematics, 2022 |
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arXiv
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Luca Donati, Marcus Weber |
Assessing transition rates as functions of environmental variables
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The Journal of Chemical Physics, 157(22), pp. 224103-1-224103-14, 2022 (in press) |
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DOI
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Sourav Ray, Konstantin Fackeldey, Christoph Stein, Marcus Weber |
Coarse Grained MD Simulations of Opioid interactions with the µ-opioid receptor and the surrounding lipid membrane
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2022 (under review) |
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Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, Haribabu Arthanari |
Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches
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Current Opinion in Chemical Biology, Vol.69, pp. 102156-102156-12, 2022 |
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DOI
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Christof Schütte, Stefan Klus, Carsten Hartmann |
Overcoming the Timescale Barrier in Molecular Dynamics: Transfer Operators, Variational Principles, and Machine Learning
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ZIB-Report 22-25 |
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URN
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Renata Sechi, Konstantin Fackeldey, Surahit Chewle, Marcus Weber |
SepFree NMF: A Toolbox for Analyzing the Kinetics of Sequential Spectroscopic Data
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Algorithms, 15(9), p. 297, 2022 |
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Horst-Holger Boltz, Alexei Sirbu, Nina Stelzer, Primal de Lanerolle, Stefanie Winkelmann, Paolo Annibale |
The Impact of Membrane Protein Diffusion on GPCR Signaling
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Cells, 11(10), p. 1660, 2022 |
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DOI
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