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Journal of Chemical Theory and Computation|March 17, 2022
Exploring the Effect of Enhanced Sampling on Protein Stability PredictionDaniel Markthaler, Maximilian Fleck, Bartosz Stankiewicz, et al.Data in Brief|December 8, 2021
Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase BDaniel Markthaler, Niels HansenJournal of Chemical Information and Modeling|October 20, 2018
Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW DomainDaniel Markthaler, Hamzeh Kraus, Niels HansenJournal of Computer-Aided Molecular Design|January 3, 2022
Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchangeDaniel Markthaler, Hamzeh Kraus, Niels HansenThe Journal of Physical Chemistry. B|November 2, 2017
Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO SolutionsDaniel Markthaler, Johannes Zeman, Jörg Baz, et al.The Journal of Physical Chemistry. B|May 6, 2024
Transferable Anisotropic Mie Potential Force Field for AlkanediolsMaximilian Fleck, Samir Darouich, Niels Hansen, et al.The Journal of Physical Chemistry. B|September 18, 2024
TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental DataMaximilian Fleck, Samir Darouich, Niels Hansen, et al.Nature Communications|June 10, 2024
Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesisAndreas Schneider, Thomas B Lystbæk, Daniel Markthaler, et al.Journal of Biomolecular NMR|January 25, 2021
On the use of 3J-coupling NMR data to derive structural information on proteinsLorna J Smith, Wilfred F van Gunsteren, Bartosz Stankiewicz, et al.Journal of Cheminformatics|August 28, 2025
Comment on "Advancing material property prediction: using physics-informed machine learning models for viscosity"Maximilian Fleck, Samir Darouich, Marcelle B M Spera, et al.Pageof 19