Coupling Molecular Dynamics and Continua with Weak Constraints. - Konstantin Fackeldey; Dorian Krause; Rolf Krause; Christoph Lenzen (Multiscale Model. Simul., 2011)

A Square Root Approximation of Transition Rates for a Markov State Model. - Han Cheng Lie; Konstantin Fackeldey; Marcus Weber (SIAM J. Matrix Anal. Appl., 2013)

Investigation of the Ergopeptide Epimerization Process. - Karsten Andrae; Stefan Merkel; Vedat Durmaz; Konstantin Fackeldey; Robert Köppen; Marcus Weber; Matthias Koch (Comput., 2014)

Computing the Minimal Rebinding Effect Included in a Given Kinetics. - Marcus Weber; Konstantin Fackeldey (Multiscale Model. Simul., 2014)

Mixed-Integer Programming for Cycle Detection in Non-reversible Markov Processes. - Isabel Beckenbach; Leon Eifler; Konstantin Fackeldey; Ambros M. Gleixner; Andreas Grever; Marcus Weber; Jakob Witzig (CoRR, 2016)

Mixed-Integer Programming for Cycle Detection in Nonreversible Markov Processes. - Jakob Witzig; Isabel Beckenbach; Leon Eifler; Konstantin Fackeldey; Ambros M. Gleixner; Andreas Grever; Marcus Weber (Multiscale Model. Simul., 2018)

Analyzing Raman Spectral Data without Separability Assumption. - Konstantin Fackeldey; Jonas Röhm; Amir Niknejad; Surahit Chewle; Marcus Weber (CoRR, 2020)

Computing the minimal rebinding effect for non-reversible processes. - Susanne Röhl; Marcus Weber; Konstantin Fackeldey (CoRR, 2020)

The Complexity of Comparative Text Analysis - "The Gardener is always the Murderer" says the Fourth Machine. - Marcus Weber; Konstantin Fackeldey (CoRR, 2020)

An open-source drug discovery platform enables ultra-large virtual screens. - Christoph Gorgulla; Andras Boeszoermenyi; Zifu Wang; Patrick D. Fischer; Paul W. Coote; Krishna M. Padmanabha Das; Yehor S. Malets; Dmytro S. Radchenko; Yurii S. Moroz; David A. Scott; Konstantin Fackeldey; Moritz Hoffmann 002; et al. (Nat., 2020)

Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method. - Christoph Gorgulla; Konstantin Fackeldey; Gerhard Wagner; Haribabu Arthanari (Supercomput. Front. Innov., 2020)

Computing the Minimal Rebinding Effect for NonReversible Processes. - Susanne Röhl; Marcus Weber; Konstantin Fackeldey (Multiscale Model. Simul., 2021)

SepFree NMF: A Toolbox for Analyzing the Kinetics of Sequential Spectroscopic Data. - Renata Sechi; Konstantin Fackeldey; Surahit Chewle; Marcus Weber (Algorithms, 2022)

The Mathematics of Comparing Objects. - Marcus Weber; Konstantin Fackeldey (CoRR, 2022)

Approximative Policy Iteration for Exit Time Feedback Control Problems Driven by Stochastic Differential Equations using Tensor Train Format. - Konstantin Fackeldey; Mathias Oster; Leon Sallandt; Reinhold Schneider (Multiscale Model. Simul., 2022)

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists. - Christopher Secker; Konstantin Fackeldey; Marcus Weber; Sourav Ray; Christoph Gorgulla; Christof Schütte (J. Cheminformatics, 2023)

FACET: Teacher-Centred LLM-Based Multi-Agent Systems-Towards Personalized Educational Worksheets. - Jana Gonnermann-Müller; Jennifer Haase; Konstantin Fackeldey; Sebastian Pokutta (CoRR, 2025)