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Casper Steinmann - Publications

Affiliations: 
University of Southern Denmark, Odense, Denmark 
Area:
Computational Chemistry
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38 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Li F, Ackloo S, Arrowsmith CH, Ban F, Barden CJ, Beck H, Beránek J, Berenger F, Bolotokova A, Bret G, Breznik M, Carosati E, Chau I, Chen Y, Cherkasov A, ... ... Steinmann C, et al. CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. Journal of Chemical Information and Modeling. PMID 39499532 DOI: 10.1021/acs.jcim.4c01267  0.486
2020 Reinholdt P, Kjellgren ER, Steinmann C, Olsen JMH. Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments. Journal of Chemical Theory and Computation. PMID 31855427 DOI: 10.1021/Acs.Jctc.9B00616  0.382
2019 Stendevad J, Kongsted J, Steinmann C. Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2430-5  0.552
2018 Kromann JC, Steinmann C, Jensen JH. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods. The Journal of Chemical Physics. 149: 104102. PMID 30219007 DOI: 10.1063/1.5047273  0.567
2018 Poongavanam V, Corona A, Steinmann C, Scipione L, Grandi N, Pandolfi F, Di Santo R, Costi R, Esposito F, Tramontano E, Kongsted J. Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies. Medchemcomm. 9: 562-575. PMID 30108947 DOI: 10.1039/C7Md00600D  0.679
2018 Steinmann C, Olsson MA, Ryde U. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations. Journal of Chemical Theory and Computation. PMID 29768915 DOI: 10.1021/Acs.Jctc.8B00081  0.341
2018 Steinmann C, Reinholdt P, Nørby MS, Kongsted J, Olsen JMH. Response properties of embedded molecules through the polarizable embedding model International Journal of Quantum Chemistry. 119: e25717. DOI: 10.1002/Qua.25717  0.492
2017 Nørby MS, Olsen JMH, Steinmann C, Kongsted J. Modeling electronic circular dichroism within the polarizable embedding approach. Journal of Chemical Theory and Computation. PMID 28825811 DOI: 10.1021/Acs.Jctc.7B00712  0.558
2017 Pruitt SR, Steinmann C. Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method. The Journal of Physical Chemistry. A. PMID 28177633 DOI: 10.1021/Acs.Jpca.6B12830  0.381
2017 Witzke S, List NH, Olsen JM, Steinmann C, Petersen M, Beerepoot MT, Kongsted J. An averaged polarizable potential for multiscale modeling in phospholipid membranes. Journal of Computational Chemistry. PMID 28160294 DOI: 10.1002/Jcc.24718  0.521
2017 Nåbo LJ, List NH, Steinmann C, Kongsted J. Computational approach to evaluation of optical properties of membrane probes. Journal of Chemical Theory and Computation. PMID 28042967 DOI: 10.1021/Acs.Jctc.6B01017  0.487
2016 Steinmann C, Bratholm LA, Olsen JM, Kongsted J. Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions. Journal of Chemical Theory and Computation. PMID 27992211 DOI: 10.1021/Acs.Jctc.6B00965  0.572
2016 Nørby MS, Steinmann C, Olsen JM, Li H, Kongsted J. Computational approach for studying optical properties of DNA systems in solution. Journal of Chemical Theory and Computation. PMID 27585250 DOI: 10.1021/Acs.Jctc.6B00706  0.538
2015 Steinmann C, Kongsted J. Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches. Journal of Chemical Theory and Computation. 11: 4283-93. PMID 26575923 DOI: 10.1021/Acs.Jctc.5B00470  0.559
2015 Olsen JM, Steinmann C, Ruud K, Kongsted J. Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy". The Journal of Physical Chemistry. A. 119: 6928. PMID 26103064 DOI: 10.1021/Acs.Jpca.5B05307  0.542
2015 Olsen JM, Steinmann C, Ruud K, Kongsted J. Polarizable density embedding: a new QM/QM/MM-based computational strategy. The Journal of Physical Chemistry. A. 119: 5344-55. PMID 25594604 DOI: 10.1021/Jp510138K  0.598
2015 Olsen JMH, Steinmann C, Ruud K, Kongsted J. Polarizable density embedding: A new QM/QM/MM-based computational strategy Journal of Physical Chemistry A. 119: 5344-5355. DOI: 10.1021/jp510138k  0.49
2015 Olsen JMH, Steinmann C, Ruud K, Kongsted J. Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy" Journal of Physical Chemistry A. 119: 6928. DOI: 10.1021/acs.jpca.5b05307  0.494
2014 Steinmann C, Olsen JM, Kongsted J. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential. Journal of Chemical Theory and Computation. 10: 981-8. PMID 26580177 DOI: 10.1021/Ct400880N  0.57
2014 Kromann JC, Christensen AS, Steinmann C, Korth M, Jensen JH. A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+. Peerj. 2: e449. PMID 25024918 DOI: 10.7717/Peerj.449  0.523
2014 Poongavanam V, Steinmann C, Kongsted J. Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition. Plos One. 9: e98659. PMID 24897431 DOI: 10.1371/Journal.Pone.0098659  0.72
2014 Christensen AS, Steinmann C, Fedorov DG, Jensen JH. Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method. Plos One. 9: e88800. PMID 24558430 DOI: 10.1371/Journal.Pone.0088800  0.552
2014 Poongavanam V, Steinmann C, Kongsted J. Summary of experimental and calculated energies of binding of HIV-1 RNase H inhibitors. Plos One. DOI: 10.1371/Journal.Pone.0098659.T002  0.549
2014 Poongavanam V, Steinmann C, Kongsted J. Models to identification. Plos One. DOI: 10.1371/Journal.Pone.0098659.G006  0.466
2014 Poongavanam V, Steinmann C, Kongsted J. Residues contribution to Binding affinity. Plos One. DOI: 10.1371/Journal.Pone.0098659.G003  0.474
2014 Poongavanam V, Steinmann C, Kongsted J. 2D chemical structures of RNH inhibitors and QM/MM components. Plos One. DOI: 10.1371/Journal.Pone.0098659.G001  0.489
2014 Poongavanam V, Steinmann C, Kongsted J. Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition Plos One. 9. DOI: 10.1371/journal.pone.0098659  0.491
2014 Steinmann C, Olsen JMH, Kongsted J. Nuclear magnetic shielding constants from quantum mechanical/molecular mechanical calculations using polarizable embedding: Role of the embedding potential Journal of Chemical Theory and Computation. 10: 981-988. DOI: 10.1021/ct400880n  0.467
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully Integrated Effective Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 9: 2235-2249. PMID 26583717 DOI: 10.1021/Ct4001119  0.621
2013 Hediger MR, Steinmann C, De Vico L, Jensen JH. A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate. Peerj. 1: e111. PMID 23904990 DOI: 10.7717/Peerj.111  0.523
2013 Steinmann C, Blædel KL, Christensen AS, Jensen JH. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program. Plos One. 8: e67725. PMID 23844075 DOI: 10.1371/Journal.Pone.0067725  0.527
2013 Steinmann C, Fedorov DG, Jensen JH. Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry. Plos One. 8: e60602. PMID 23593259 DOI: 10.1371/Journal.Pone.0060602  0.538
2013 Hediger MR, Steinmann C, De Vico L, Jensen JH. A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanasemutants with greater activity towards a synthetic substrate Peerj. 2013. DOI: 10.7717/peerj.111  0.446
2013 Steinmann C, Fedorov DG, Jensen JH. Cross region fragmentation. Plos One. DOI: 10.1371/Journal.Pone.0060602.G003  0.445
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully integrated effective fragment molecular orbital method Journal of Chemical Theory and Computation. 9: 2235-2249. DOI: 10.1021/ct4001119  0.558
2012 Steinmann C, Ibsen MW, Hansen AS, Jensen JH. FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations Plos One. 7. PMID 23028546 DOI: 10.1371/Journal.Pone.0044480  0.566
2012 Steinmann C, Fedorov DG, Jensen JH. The effective fragment molecular orbital method for fragments connected by covalent bonds. Plos One. 7: e41117. PMID 22844433 DOI: 10.1371/Journal.Pone.0041117  0.566
2010 Steinmann C, Fedorov DG, Jensen JH. Effective fragment molecular orbital method: a merger of the effective fragment potential and fragment molecular orbital methods. The Journal of Physical Chemistry. A. 114: 8705-12. PMID 20446697 DOI: 10.1021/Jp101498M  0.57
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