RTG 2450 / GRK 2450


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.

Voronin, A.; Weiel, M.; Schug, A. Including Residual Contact Information into Replica-Exchange MD Simulations Significantly Enriches Native-like Conformations. PLoS ONE 2020, 15 (11), e0242072. https://doi.org/10.1371/journal.pone.0242072.

Berghoff, M.; Rosenbauer, J.; Hoffmann, F.; Schug, A. Cells in Silico – Introducing a High-Performance Framework for Large-Scale Tissue Modeling. BMC Bioinformatics 2020, 21 (1), 436. https://doi.org/10.1186/s12859-020-03728-7.


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.