Casper Steinmann

Research output

Research output per year 2010 2021 2022 2025

• 34 Journal article
• 20 Sound/Visual production (digital)
• 2 Poster
• 2 Review article
• 5 More
  • 2 Preprint
  • 1 Book chapter
  • 1 Conference abstract for conference
  • 1 PhD thesis

Research output per year

Research output per year

Search results

• 2025

  CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

  Herasymenko, O., Silva, M., Abu-Saleh, A.A.-A. A., Ahmad, A., Alvarado-Huayhuaz, J., Arce, O. E. A., Armstrong, R. J., Arrowsmith, C., Bachta, K. E., Beck, H., Berta, D., Bieniek, M. K., Blay, V., Bolotokova, A., Bourne, P. E., Breznik, M., Brown, P. J., Campbell, A. D. G., Carosati, E. & Chau, I. & 84 others, Cole, D. J., Cree, B., Dehaen, W., Denzinger, K., Dos Santos Machado, K., Dunn, I., Durai, P., Edfeldt, K., Edwards, A., Fayne, D., Felfoldi, D., Friston, K., Ghiabi, P., Gibson, E., Günther, J., Gunnarsson, A., Hillisch, A., Houston, D. R., Jensen, J. H., Harding, R. J., Harris, K. S., Hoffer, L., Hogner, A., Horton, J. T., Houliston, S., Hultquist, J. F., Hutchinson, A., Irwin, J. J., Jukič, M., Kandwal, S., Karlova, A., Katis, V. L., Kich, R. P., Kireev, D., Koes, D., Inniss, N. L., Lessel, U., Liu, S., Loppnau, P., Lu, W., Martino, S., McGibbon, M., Meiler, J., Mettu, A., Money-Kyrle, S., Moretti, R., Moroz, Y. S., Muvva, C., Newman, J. A., Obendorf, L., Paige, B., Pandit, A., Park, K., Perveen, S., Pirie, R., Poda, G., Protopopov, M., Pütter, V., Ricci, F., Roper, N. J., Rosta, E., Rzhetskaya, M., Sabnis, Y., Satchell, K. J. F., Schmitt Kremer, F., Scott, T., Seitova, A., Steinmann, C., Talagayev, V., Tarkhanova, O. O., Tatum, N. J., Treleaven, D., Velasque Werhli, A., Walters, W. P., Wang, X., Wells, J., Wells, G., Westermaier, Y., Wolber, G., Wortmann, L., Zhang, J., Zhao, Z., Zheng, S. & Schapira, M., 20 Jun 2025, (E-pub ahead of print) In: Journal of Chemical Information and Modeling. 15 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • RNA 100%
  • Helicase 100%
  • SARS Coronavirus 100%
  • Nsp13 100%
  • SARS-CoV-2 Main Protease 100%
• 2024

  BODIPY-based nanoparticles for highly efficient photothermal/gas synergistic therapy against drug-resistant bacterial infection

  Song, S., Yang, N., Nawaz, M. A. H., He, D., Han, W., Sun, B., Steinmann, C., Qi, H., Li, Y., Shen, X. & Yu, C., Nov 2024, In: Journal of Materials Science. 59, 41, p. 19628-19641 14 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Nitric Oxide Release 100%
  • Synergistic Therapy 100%
  • Drug-resistant Bacterial 100%
  • Multidrug-resistant Infection 100%
  • Histological Analysis 100%
  1 Citation (Scopus)

• CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

  Li, F., Ackloo, S., Arrowsmith, C. H., Ban, F., Barden, C. J., Beck, H., Beránek, J., Berenger, F., Bolotokova, A., Bret, G., Breznik, M., Carosati, E., Chau, I., Chen, Y., Cherkasov, A., Corte, D. D., Denzinger, K., Dong, A., Draga, S. & Dunn, I. & 76 others, Edfeldt, K., Edwards, A., Eguida, M., Eisenhuth, P., Friedrich, L., Fuerll, A., Gardiner, S. S., Gentile, F., Ghiabi, P., Gibson, E., Glavatskikh, M., Gorgulla, C., Guenther, J., Gunnarsson, A., Gusev, F., Gutkin, E., Halabelian, L., Harding, R. J., Hillisch, A., Hoffer, L., Hogner, A., Houliston, S., Irwin, J. J., Isayev, O., Ivanova, A., Jacquemard, C., Jarrett, A. J., Jensen, J. H., Kireev, D., Kleber, J., Koby, S. B., Koes, D., Kumar, A., Kurnikova, M. G., Kutlushina, A., Lessel, U., Liessmann, F., Liu, S., Lu, W., Meiler, J., Mettu, A., Minibaeva, G., Moretti, R., Morris, C. J., Narangoda, C., Noonan, T., Obendorf, L., Pach, S., Pandit, A., Perveen, S., Poda, G., Polishchuk, P., Puls, K., Pütter, V., Rognan, D., Roskams-Edris, D., Schindler, C., Sindt, F., Spiwok, V., Steinmann, C., Stevens, R. L., Talagayev, V., Tingey, D., Vu, O., Walters, W. P., Wang, X., Wang, Z., Wolber, G., Wolf, C. A., Wortmann, L., Zeng, H., Zepeda, C. A., Zhang, K. Y. J., Zhang, J., Zheng, S. & Schapira, M., 25 Nov 2024, In: Journal of Chemical Information and Modeling. 64, 22, p. 8521-8536 16 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Hit Discovery 100%
  • Conformational Ensembles 66%
  • Orthogonal Assay 50%
  • SPR Assay 50%
  • Fragment Docking 50%
  8 Citations (Scopus)

• cclib 2.0: An updated architecture for interoperable computational chemistry

  Berquist, E., Dumi, A., Upadhyay, S., Abarbanel, O. D., Cho, M., Gaur, S., Gano Gil, V. H., Hutchison, G. R., Lee, O. S., Rosen, A. S., Schamnad, S., Schneider, F. S. S., Steinmann, C., Stolyarchuk, M., Vandezande, J. E., Zak, W. & Langner, K. M., 28 Jul 2024, In: Journal of Chemical Physics. 161, 4, 12 p., 042501.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Interoperability 100%
  • Extensibility 100%
  • Intermediate Data 100%
  • Data Representation 100%
  • Formalization 100%
  28 Downloads (Pure)

• Pd EnCat™ 30 Recycling in Suzuki Cross-Coupling Reactions

  d'Andrea, L. & Steinmann, C., Dec 2024, In: Organics. 5, 4, p. 443-449 7 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Hydrogenation 100%
  • Palladium 100%
  • Suzuki Reaction 100%
  • Cross-Coupling Reaction 33%
  • Easy Recovery 33%
  15 Downloads (Pure)

• Prediction of the free energy of binding for cyclodextrin-steroid complexes: phase solubility and molecular dynamics studies

  Fereidounpour, P., Steinmann, C. & Larsen, K. L., Oct 2024, In: Journal of Inclusion Phenomena and Macrocyclic Chemistry. 104, 9-10, p. 535-546 12 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Cyclodextrin 100%
  • Molecular Dynamics Study 100%
  • Free Energy of Binding 100%
  • Propane 40%
  • Molecular Mechanic 40%
  2 Citations (Scopus)

  15 Downloads (Pure)
• 2023

  Figure of cyclodextrin

  Steinmann, C. (Producer), 8 Oct 2023

  Research output: Non-textual form › Sound/Visual production (digital) › Research

  Open Access

• Virtual Screening for Promising Kinetic Stabilizers of Light Chains in Immunoglobulin Light Chain Amyloidosis Through Drug Repurposing

  Jeppesen, J. B. & Steinmann, C., 6 Sept 2023, ChemRxiv, 29 p.

  Research output: Working paper/Preprint › Preprint

  Open Access

  • Virtual Screening 100%
  • Drug Repositioning 100%
  • AL Amyloidosis 100%
  • Kinetic Stabilizer 100%
  • Immunoglobulin Light Chain 100%

• What is missing in autonomous discovery: Open challenges for the community

  Maffettone, P. M., Friederich, P., Baird, S. G., Blaiszik, B., Brown, K. A., Campbell, S. I., Cohen, O. A., Davis, R. L., Foster, I. T., Haghmoradi, N., Hereld, M., Joress, H., Jung, N., Kwon, H.-K., Pizzuto, G., Rintamaki, J., Steinmann, C., Torresi, L. & Sun, S., 16 Oct 2023, In: Digital Discovery. 2, 6, p. 1644-1659 16 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • Artificial Intelligence 100%
  • Workforce 100%
  • Specific Industry 100%
  • Autonomous Discovery 100%
  • Scientific Innovations 50%
  23 Citations (Scopus)

  278 Downloads (Pure)

• Why is it so difficult to converge MM/GBSA free energies of binding for cyclodextrin inclusion complexes?

  Steinmann, C., 7 Sept 2023.

  Research output: Contribution to conference without publisher/journal › Conference abstract for conference › Research

  • Cyclodextrin 100%
  • Molecular Mechanic 100%
  • Surface Area 100%
  • Cyclodextrin Inclusion Complex 100%
  • Protein Ligand 50%
• 2022

  Den Digitale Agora: Casper Steinmann, del 1 - Moodle & Quizzer

  Steinmann, C. (Performer), 22 Jun 2022

  Research output: Non-textual form › Sound/Visual production (digital) › Communication

  Open Access

• Den Digitale Agora: Casper Steinmann, del 2 - Videoer & Flipped Classroom

  Steinmann, C. (Performer), 23 Jun 2022

  Research output: Non-textual form › Sound/Visual production (digital) › Communication

  Open Access

• Den Digitale Agora: Casper Steinmann, del 3 - Gamification & PBL

  Steinmann, C. (Performer), 24 Jun 2022

  Research output: Non-textual form › Sound/Visual production (digital) › Communication

  Open Access

• Den Digitale Agora: Episode 1: Casper Steinmann

  Harfeld, J. L. (Producer), Andersen, I. (Producer), Sterregaard, J. S. (Producer) & Steinmann, C. (Producer), Jun 2022

  Research output: Non-textual form › Sound/Visual production (digital) › Communication

  Open Access

• Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

  Munk, J. T., Stokholm, T. R. B., Nygaard-Thomsen, S., Rosander Langhorn, M. & Steinmann, C., 2022, 27 p. (ChemRxiv).

  Research output: Working paper/Preprint › Preprint

  • Ensemble Simulation 100%
  • All-atom Molecular Dynamics Simulation 100%
  • Cyclodextrin 100%
  • Dynamics 100%
  • Kirschner 16%

• Forskningsformidling - Molekylestøvsugere

  Steinmann, C. (Producer), 30 Nov 2022

  Research output: Non-textual form › Sound/Visual production (digital) › Communication

• Simulations of hydroxypropyl-β-cyclodextrin complexes by extending the GLYCAM06 force field

  Steinmann, C., Nygaard-Thomsen, S., Stokholm, T. R. B., Munk, J. T. & Langhorn, M., 16 Jun 2022.

  Research output: Contribution to conference without publisher/journal › Poster › Research

• Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and their Antidote-Like Effect on Neuro-2a Cell Viability

  Uribe, L., Leonardo, S., Nielsen, T. T., Steinmann, C., Campas, M. & Fragoso, A., 9 Mar 2022, In: Pharmaceutics. 14, 3, 598.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Supramolecular Complex 100%
  • Neuro-2a Cells 100%
  • Veratridine 100%
  • Supramolecular Macrocycle 10%
  • Voltage-gated Sodium Channel 10%
  8 Citations (Scopus)

  90 Downloads (Pure)
• 2021

  DataScience 4. Semester: Lineær Regression 1

  Steinmann, C. (Producer), 22 Apr 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• DataScience 4. Semester: Lineær Regression 2

  Steinmann, C. (Producer), 22 Apr 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• DataScience 4. Semester: Machine Learning - Gradient Descent 2

  Steinmann, C. (Producer), 2 May 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• DataScience 4. Semester: Machine Learning - Gradient Descent Gradienten

  Steinmann, C. (Producer), 2 May 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• DataScience 4. Semester: Machine Learning - Gradient Descent 1

  Steinmann, C. (Producer), 26 Apr 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• From Corona Lockdown to Post-Corona Quiz Town

  Steinmann, C., 24 Aug 2021.

  Research output: Contribution to conference without publisher/journal › Poster › Communication

  Open Access

  File
  50 Downloads (Pure)

• Problemanalysen i PBL

  Steinmann, C. (Producer), 23 Apr 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

• Supramolecular Chemistry 8th semester: The Potential Energy Surface

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Monte Carlo

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Putting it all together

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Docking

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Computing the Energy

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Minimization

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• Supramolecular Chemistry 8th semester: Molecular Dynamics

  Steinmann, C. (Producer), 28 Mar 2021

  Research output: Non-textual form › Sound/Visual production (digital) › Education

  Open Access

• The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br.

  Steinmann, C. & Sauer, S. P. A., 17 May 2021, In: Magnetic Resonance in Chemistry. 59, 11, p. 1134-1145

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Cc-pVTZ 100%
  • GeSe 100%
  • Aug-cc-pVTZ-J 100%
  • Molecular Orbital 100%
  • Hydrides 66%
  9 Citations (Scopus)

  3462 Downloads (Pure)

• Using a Genetic Algorithm to Find Molecules with Good Docking Scores

  Steinmann, C. & Jensen, J. H., 17 May 2021, In: PeerJ. 3, p. 1-16 16 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Docking Score 100%
  • Functional Groups 50%
  • Cyclodextrin 50%
  • Phosphotransferase 50%
  • G Protein Coupled Receptor 50%
  129 Downloads (Pure)
• 2020

  Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

  Reinholdt, P., Kjellgren, E., Steinmann, C. & Olsen, J. M. H., 8 Jan 2020, In: Journal of Chemical Theory and Computation. 16, 2, p. 1162-1174 13 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Protein Environment 100%
  • Effective Potential 100%
  • Amino Acid 100%
  • Amino Acids 100%
  • Electric Potential 50%
  12 Citations (Scopus)

  66 Downloads (Pure)

• Kemisk Binding 3. semester: Potentialeenergioverfladen 1

  Steinmann, C. (Producer), 2020

  Research output: Non-textual form › Sound/Visual production (digital) › Education
• 2019

  Combining Polarizable Embedding with the Frenkel exciton model: Applications to absorption spectra with overlapping solute-solvent bands

  Stendevad, J., Kongsted, J. & Svendsen, C. S., 13 Mar 2019, In: Theoretical Chemistry Accounts. 138, 3, 41.

  Research output: Contribution to journal › Journal article › Research › peer-review

  File

  • Solute-solvent 100%
  • Frenkel Exciton Model 100%
  • Absorption Spectrum 100%
  • Exciton 100%
  • Embedding Potential 60%
  129 Downloads (Pure)

• Response properties of embedded molecules through the polarizable embedding model

  Svendsen, C. S., Reinholdt, P., Nørby, M. S., Kongsted, J. & Olsen, J. M. H., 5 Jan 2019, In: International Journal of Quantum Chemistry. 119, 1, e25717.

  Research output: Contribution to journal › Review article › peer-review

  • Embedding Model 100%
  • Polarizable Embedding 100%
  • Mechanical Response 100%
  • Molecular Structure 100%
  • Tutorial Review 25%
  38 Citations (Scopus)
• 2018

  Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

  Kromann, J. C., Svendsen, C. S. & Jensen, J. H., 11 Sept 2018, In: Journal of Chemical Physics. 149, 10, 104102 .

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Energy Prediction 100%
  • Solvation Free Energy 100%
  • Solvation Method 100%
  • Solvation Model 100%
  • Electronic Structure Methods 100%
  49 Citations (Scopus)

  667 Downloads (Pure)

• Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

  Svendsen, C. S., Olsson, M. & Ryde, U., 17 May 2018, In: Journal of Chemical Theory and Computation. 14, 6, p. 3228–3237 10 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Ligand Binding Free Energy 100%
  • Gibbs Free Energy 100%
  • Molecular Dynamics 100%
  • Ligand Binding 100%
  • Dynamics 100%
  26 Citations (Scopus)

  235 Downloads (Pure)

• Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies

  Poongavanam, V., Corona, A., Steinmann, C., Scipione, L., Grandi, N., Pandolfi, F., Santo, R. D., Costi, R., Esposito, F., Tramontano, E. & Kongsted, J., 1 Feb 2018, In: MedChemComm. 9, 3, p. 562-575 14 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Ribonuclease 100%
  • Mutagenesis Study 100%
  • Human Immunodeficiency Virus 1 100%
  • Complex Formation 100%
  • Site-Directed Mutagenesis 100%
  17 Citations (Scopus)
• 2017

  An averaged polarizable potential for multiscale modeling in phospholipid membranes

  Witzke, S., List, N. H., Olsen, J. M. H., Svendsen, C. S., Petersen, M., Beerepoot, M. T. P. & Kongsted, J., 3 Feb 2017, In: Journal of Computational Chemistry. 38, 9, p. 601-611

  Research output: Contribution to journal › Journal article › Research › peer-review

  File
  12 Citations (Scopus)

  492 Downloads (Pure)

• Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

  Steinmann, C., Bratholm, L. A., Olsen, J. M. H. & Kongsted, J., 1 Jan 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 525-536 12 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access
  21 Citations (Scopus)

• Computational Approach to Evaluation of Optical Properties of Membrane Probes

  Nåbo, L. J., List, N. H., Steinmann, C. & Kongsted, J., 1 Jan 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 719-726 8 p.

  Research output: Contribution to journal › Journal article › Research › peer-review
  10 Citations (Scopus)

• Effective Fragment Molecular Orbital Method

  Svendsen, C. S. & Jensen, J. H., Aug 2017, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Gordon, M. S. (ed.). Wiley, p. 165-182 17 p.

  Research output: Contribution to book/anthology/report/conference proceeding › Book chapter › Research

  Open Access
  3 Citations (Scopus)

• Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

  Pruitt, S. R. & Steinmann, C., 2 Mar 2017, In: Journal of Physical Chemistry A. 121, 8, p. 1797-1807 11 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Fragment Molecular Orbital Method 100%
  • Chorismate 40%
  • Fragmentation Scheme 40%
  • Pair Interaction Energy 20%
  • Kilocalories 20%
  10 Citations (Scopus)

• Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

  Nørby, M., Olsen, J. M. H., Svendsen, C. S. & Kongsted, J., 21 Aug 2017, In: Journal of Chemical Theory and Computation. 13, 9, p. 4442-4451 9 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  File
  12 Citations (Scopus)

  432 Downloads (Pure)
• 2016

  Computational Approach for Studying Optical Properties of DNA Systems in Solution

  Nørby, M. S., Steinmann, C., Olsen, J. M. H., Li, H. & Kongsted, J., 1 Oct 2016, In: Journal of Chemical Theory and Computation. 12, 10, p. 5050-5057 8 p.

  Research output: Contribution to journal › Journal article › Research › peer-review
  22 Citations (Scopus)
• 2015

  Correction to Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy

  Olsen, J. M. H., Steinmann, C., Ruud, K. & Kongsted, J., 1 Jul 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 26, p. 6928-6928 1 p.

  Research output: Contribution to journal › Journal article › Research › peer-review
  5 Citations (Scopus)

• Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches

  Steinmann, C. & Kongsted, J., 1 Sept 2015, In: Journal of Chemical Theory and Computation. 11, 9, p. 4283-4293 11 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File
  18 Citations (Scopus)

  364 Downloads (Pure)