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2021 publications

Structure and interactions at the Mavirus capsomer's base. J. Mol. Biol.
Structure and interactions at the Mavirus capsomer's base.

Christiansen, A.; Weiel, M.; Winkler, A.; Schug, A.; Reinstein, J.

The Trimeric Major Capsid Protein of Mavirus Is Stabilized by Its Interlocked N-Termini Enabling Core Flexibility for Capsid Assembly.

J. Mol. Biol. 2021, 166859. https://doi.org/10.1016/j.jmb.2021.166859.

Thermodynamic integration from harmonic approximation to fully interacting system yields anharmonic correction to adsorption free energy. JCTC
Thermodynamic integration from the harmonic approximation to the fully interacting system yields anharmonic correction.

Amsler, J.; Plessow, P. N.; Studt, F.; Bučko, T.

Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration.

J. Chem. Theory Comput. 2021, acs.jctc.0c01022. https://doi.org/10.1021/acs.jctc.0c01022.

Boltzmann-average weighted CBP absorption spectra (FWHM 0.1 eV) with varying temperatures 0, 100, 200, 300, 400 and 500 K. Mol. Phys.
Boltzmann-average weighted CBP absorption spectra (FWHM 0.1 eV) with varying temperatures.

Cortés-Mejía, R.; Höfener, S.; Klopper, W.

Effects of Rotational Conformation on Electronic Properties of 4,4′-Bis(Carbazol-9-Yl)Biphenyl (CBP): The Single-Molecule Picture and Beyond.

Mol. Phys. 2021, e1876936. https://doi.org/10.1080/00268976.2021.1876936.

Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants. Catal. Lett.
Entry points of organic impurities into the Methanol-to-Olefins initiation pathway.

Amsler, J.; Plessow, P. N.; Studt, F.

Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants.

Catal. Lett. 2021. https://doi.org/10.1007/s10562-020-03492-6.

2020 publications

Tertiary structure of VHP. PLoS ONE
Tertiary structure observed in VHP REMD simulation.

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.

Hybrid Kinetic Monte Carlo/Molecular Dynamics Simulations of Bond Scissions in Proteins. J. Chem. Theory Comput.
Hybrid kinetic Monte Carlo/Molecular Dynamics simulations of bond scissions in proteins.

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.

Tenth type III domain of fibronectin with Alexa Fluor dyes attached. Isr. J. Chem.
Tenth type III domain of fibronectin with Alexa Fluor dyes attached.

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.

Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians. J. Chem. Theory Comput.
Charge and Exciton transfer simulations using Machine-Learned Hamiltonians.

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.

Computation of Electromagnetic Properties of Molecular Ensembles. ChemPhysChem
Hole (red/white) and particle (blue/yellow) natural transition orbitals of the cooperative π -› π* excitation.

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.

One‐Pot Cooperation of Single‐Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization‐Hydrosilylation Process. Angew. Chem. Int. Ed.
One‐Pot cooperation of Single-Atom Rh and Ru solid catalysts for selective Tandem Olefin Isomerization‐Hydrosilylation.

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.

Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts. J. Am. Chem. Soc.
Activity and stability of Single Atom Catalysts investigated with hierarchical computational approach and experiments.

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. 2020, 142 (11), 5087–5096. https://doi.org/10.1021/jacs.9b12171.

2019 publications

Bias potential versus target RMSD for elongated-to-bent transition. PLoS Comput. Biol.
Bias potential versus target RMSD for elongated-to-bent transition.

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.