Towards solvent regulated self-activation of N-terminal disulfide bond oxidoreductase-D

Aparna G Nair, D. Sravanakumar Perumalla and Padmesh Anjukandi

Phys. Chem. Chem. Phys., 2022, 24, 7691
DOI: 10.1039/D1CP05819C

Disulfide bond reduction and exchange in C4 domain of von Willebrand factor undermines platelet binding

Fabian Kutzki, Diego Butera, Angelina J. Lay, Denis Maag, Joyce Chiu, Heng-Giap Woon, Tomáš Kubař, Marcus Elstner, Camilo Aponte-Santamaría, Philip J. Hogg and Frauke Gräter

Journal of Thrombosis and Haemostasis, 2023, 21, 2089
DOI: 10.1016/j.jtha.2023.03.039

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Claudia L. Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař and Marcus Elstner

J. Chem. Theory Comput., 2022, 18, 1213
DOI: 10.1021/acs.jctc.1c00811

Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction

Julian Böser, Tomáš Kubař, Marcus Elstner and Denis Maag

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0123089

Disulfide Isomerization in nDsbD‐DsbC Complex – Exploring an Internal Nucleophile Mediated Reaction Pathway

Aparna G. Nair, D. Sravanakumar Perumalla and Padmesh Anjukandi

ChemPhysChem, 2022, 23
DOI: 10.1002/cphc.202200320