Lennard Böselt

Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems

Lennard Böselt, Moritz Thürlemann, Sereina Riniker · Journal of Chemical Theory and Computation · 2021 · 156 citations · Full text

Natural Sciences, Chemistry, Physics +17

Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological Evaluation

Felix Pultar, Moritz Hansen, Susanne Wolfrum et al. · Journal of the American Chemical Society · 2021 · 41 citations

Pharmacy, Biochemistry, Microbiology +15

Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions

Moritz Thürlemann, Lennard Böselt, Sereina Riniker · Journal of Chemical Theory and Computation · 2023 · 28 citations · Full text

Natural Sciences, Chemistry, Physics +17

Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm

Lennard Böselt, Dominik Sidler, Tobias Kittelmann et al. · Journal of Chemical Information and Modeling · 2019 · 18 citations · Full text

Natural Sciences, Chemistry, Physics +15

Determining the Regiochemistry and Relative Stereochemistry of Small and Druglike Molecules Using an Alignment Algorithm for Infrared Spectra

Lennard Böselt, Reinhard Dötzer, Sandra Steiner et al. · Analytical Chemistry · 2020 · 16 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17