RTG 2450

Publications

2020 publications

Amsler, J.; Sarma, B. B.; Agostini, G.; Prieto, G.; Plessow, P. N.; Studt, F. Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts. J. Am. Chem. Soc. 2020142 (11), 5087–5096. https://doi.org/10.1021/jacs.9b12171.

Sarma, B. B.; Kim, J.; Amsler, J.; Agostini, G.; Weidenthaler, C.; Pfänder, N.; Arenal, R.; Concepción, P.; Plessow, P.; Studt, F.; Prieto, G. One‐Pot Cooperation of Single‐Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization‐Hydrosilylation Process. Angew. Chem. Int. Ed. 2020, 59 (14), 5806–5815. https://doi.org/10.1002/anie.201915255.

Fernandez‐Corbaton, I.; Beutel, D.; Rockstuhl, C.; Pausch, A.; Klopper, W. Computation of Electromagnetic Properties of Molecular Ensembles. ChemPhysChem 2020, 21 (9), 878–887. https://doi.org/10.1002/cphc.202000072.

Krämer, M.; Dohmen, P. M.; Xie, W.; Holub, D.; Christensen, A. S.; Elstner, M. Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians. J. Chem. Theory Comput. 2020, 16 (7), 4061–4070. https://doi.org/10.1021/acs.jctc.0c00246.

Reinartz, I.; Weiel, M.; Schug, A. FRET Dyes Significantly Affect SAXS Intensities of Proteins. Isr. J. Chem. 2020, 60 (7), 725–734. https://doi.org/10.1002/ijch.202000007.

Rennekamp, B.; Kutzki, F.; Obarska-Kosinska, A.; Zapp, C.; Gräter, F. Hybrid Kinetic Monte Carlo/Molecular Dynamics Simulations of Bond Scissions in Proteins. J. Chem. Theory Comput. 2020, 16 (1), 553–563. https://doi.org/10.1021/acs.jctc.9b00786.

Zerihun, M. B.; Pucci, F.; Peter, E. K.; Schug, A. Pydca v1.0: A Comprehensive Software for Direct Coupling Analysis of RNA and Protein Sequences. Bioinformatics 2020, 36 (7), 2264–2265. https://doi.org/10.1093/bioinformatics/btz892.

Peter, E. K.; Shea, J.-E.; Schug, A. CORE-MD, a Path Correlated Molecular Dynamics Simulation Method. J. Chem. Phys. 2020, 153 (8), 084114. https://doi.org/10.1063/5.0015398.

Peter, E. K.; Schug, A. The Inhibitory Effect of a Coronavirus Spike Protein Fragment with ACE2. Biophysical Journal 2020, S0006349520306706. https://doi.org/10.1016/j.bpj.2020.08.022.

Rosenbauer, J.; Zhang, C.; Mattes, B.; Reinartz, I.; Wedgwood, K.; Schindler, S.; Sinner, C.; Scholpp, S.; Schug, A. Modeling of Wnt-Mediated Tissue Patterning in Vertebrate Embryogenesis. PLoS Comput Biol 2020, 16 (6), e1007417. https://doi.org/10.1371/journal.pcbi.1007417.

Pucci, F.; Zerihun, M. B.; Peter, E. K.; Schug, A. Evaluating DCA-Based Method Performances for RNA Contact Prediction by a Well-Curated Data Set. RNA 2020, 26 (7), 794–802. https://doi.org/10.1261/rna.073809.119.

 

M. Berghoff*, J. Rosenbauer*,  F. Hoffmann, and A. Schug. CellsInSilico -- Introducing a High-performance Framework for Large-scale Tissue Modeling. BMC Bioinf. (accepted)

 I. Reinartz, M Weiel, and A. Schug. Combination and Interplay of FRET and SAXS for Protein Structure Analysis. Isr. J. Chem. (accepted)

B. Bösze, C. Sinner, K. Stricker, V. Gourain, T. Thumberger, S. Weber, J. Wittbrodt, U. Strähle, A. Schug, and S. Scholpp. Pcdh18a-positive tip cells orchestrate notochord formation Histochemistry and Cell Biology (accepted)

2019 publications

Weiel, M.; Reinartz, I.; Schug, A. Rapid Interpretation of Small-Angle X-Ray Scattering Data. PLoS Comput Biol 2019, 15 (3), e1006900. https://doi.org/10.1371/journal.pcbi.1006900.