2023
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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, 83(2), pp. 837-861, 2023 |
BibTeX
arXiv
DOI
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Luca Donati, Konstantin Fackeldey, Marcus Weber |
Augmented ant colony algorithm for virtual drug discovery
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Journal of Mathematical Chemistry, 2023 (epub ahead of print) |
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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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Biophysica, 3(2), pp. 263-275, 2023 |
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DOI
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Luca Donati, Marcus Weber |
Efficient Estimation of Transition Rates as Functions of pH
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Proceedings in Applied Mathematics & Mechanics, 2023 (epub ahead of print) |
BibTeX
arXiv
DOI
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Thomas Ternes, Karl-Heinz Bauer, Frank Brauer, Jörg Drewes, Adriano Joss, Georg Hiller, Kevin Jewell, Jörg Oehlmann, Michael Radke, Ulrike Schulte-Oehlmann, Thomas Schwartz, Peter Seel, Jeanette Völker, Lilo Weber, Marcus Weber |
Handlungsempfehlung zur integrativen Bewertung der weitergehenden Abwasserbehandlung von kommunalen Kläranlagen
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Christian Wilhelm (Ed.), DWA / GDCh, 2023, ISBN: 978-3-96862-563-8 |
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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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Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte |
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists
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Journal of Cheminformatics, Vol.15, 2023 |
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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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Acta Numerica, Vol.32, pp. 517-673, 2023 (preprint available as ZIB-Report 22-25) |
PDF (ZIB-Report)
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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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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 |
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DOI
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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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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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DOI
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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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