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Data in Brief|December 8, 2021
Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase BDaniel Markthaler, Niels HansenComputational and Structural Biotechnology Journal|April 20, 2023
Computational prediction of extracellular loops of the Por39 outer membrane porin of Rhodospirillum rubrum suitable for epitope surface displayDaniel Markthaler, Robin GhoshEntropy (Basel, Switzerland)|November 26, 2025
Exploring Different Extrapolation Approaches for the Critical Temperature of the 2D-Ising Model Based on Exactly Solvable Finite-Sized LatticesDaniel Markthaler, Kai Peter BirkeJournal 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 HansenJournal 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.The 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.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.Pageof 1