The Steinmann Group is based at the Department of Physics, Chemistry and Pharmacy (FKF), University of Southern Denmark, and affiliated with the Center for Pharmaceutical Data Science Education (CPDSE). We work at the intersection of quantum chemistry, molecular simulation, and machine learning with three areas of focus: Synthesizability Prediction, Inclusion Complex Chemistry, and ML for Molecular Design.
Recent Posts
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
The third CACHE challenge results have been published in the Journal of Chemical Information and Modeling. I contributed as one of the 23 participating teams.
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NNF Project Grant: Sequence-Resolved Design Rules for Stabilizing Immunoglobulin λ Light-Chain Dimers: An Integrated Computational-Biophysical Study
We are thrilled to announce that the Steinmann Group has received a Project Grant from the Novo Nordisk Foundation (NNF) to study the molecular basis of immunoglobulin light-chain misfolding.
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Published in Chemistry Europe: Ultra-low Data Screening With Active Learning
Our April preprint on ultra-low data drug candidate screening has now been published in Chemistry Europe.
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CACHE Challenge #2: Targeting the RNA-Binding Site of SARS-CoV-2 Nsp13 Helicase
Results from the second CACHE challenge are now published in the Journal of Chemical Information and Modeling. I was again a contributing computational team.
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Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning
A new preprint from our collaboration with the Jensen group is now available on ChemRxiv.
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Pd EnCat™ 30 Recycling in Suzuki Cross-Coupling Reactions
A new paper co-authored with postdoc Laura D’Andrea has been published in Organics (MDPI), stemming from work supported by VILLUM FONDEN (grant 50405).
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CACHE Challenge #1: Targeting the WDR Domain of LRRK2
The results of the first CACHE (Critical Assessment of Computational Hit-Finding Experiments) challenge have been published in the Journal of Chemical Information and Modeling. I was one of the 23...
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Prediction of the Free Energy of Binding for Cyclodextrin-Steroid Complexes: Phase Solubility and Molecular Dynamics Studies
A new paper from our group, co-authored with Parisa Fereidounpour and Kim Larsen, has been published in the Journal of Inclusion Phenomena and Macrocyclic Chemistry.
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What is Missing in Autonomous Discovery: Open Challenges for the Community
A community perspective piece to which I contributed has been published in Digital Discovery.
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Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and Their Antidote-like Effect on Neuro-2a Cell Viability
A new paper, co-authored with Laura A. Uribe, Sandra Leonardo, Thorbjørn Terndrup Nielsen, Mònica Campàs, and Alex Fragoso, has been published in Pharmaceutics.
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Graphics in Blender for Chemistry
I have recently found a series of interesting Youtube videos by Brady Johnston on generating high-quality graphics for (bio-)chemistry and related fields in a 3D program called blender. From my...
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The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br
A project that started more than 10 years ago is now complete. I took Stephan Sauer’s course on Molecular Electromagnetic Properties which is online and we had to do a...
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Site Online
Welcome to the Steinmann Group homepage - the one and only place to find relatively recent information on what goes on.