| Correcting electrostatic artifacts due to net‐charge changes in the calculation of ligand binding free energies C Öhlknecht, B Lier, D Petrov, J Fuchs, C Oostenbrink Journal of Computational Chemistry 41 (10), 986-999, 2020 | 29 | 2020 |
| BuRNN: Buffer region neural network approach for polarizable-embedding neural network/molecular mechanics simulations B Lier, P Poliak, P Marquetand, J Westermayr, C Oostenbrink The Journal of Physical Chemistry Letters 13 (17), 3812-3818, 2022 | 24 | 2022 |
| Actinobacterial coproheme decarboxylases use histidine as a distal base to promote compound I formation H Michlits, B Lier, V Pfanzagl, K Djinović-Carugo, PG Furtmüller, ... ACS catalysis 10 (10), 5405-5418, 2020 | 21 | 2020 |
| Reaction intermediate rotation during the decarboxylation of coproheme to heme b in C. diphtheriae F Sebastiani, H Michlits, B Lier, M Becucci, PG Furtmüller, C Oostenbrink, ... Biophysical journal 120 (17), 3600-3614, 2021 | 16 | 2021 |
| Charge-changing perturbations and path sampling via classical molecular dynamic simulations of simple guest–host systems C Öhlknecht, JW Perthold, B Lier, C Oostenbrink Journal of Chemical Theory and Computation 16 (12), 7721-7734, 2020 | 16 | 2020 |
| CASPON platform technology: Ultrafast circularly permuted caspase-2 cleaves tagged fusion proteins before all 20 natural amino acids at the N-terminus N Lingg, C Kröß, P Engele, C Öhlknecht, C Köppl, A Fischer, B Lier, ... New Biotechnology 71, 37-46, 2022 | 7 | 2022 |
| PROFICS: A bacterial selection system for directed evolution of proteases C Kröß, P Engele, B Sprenger, A Fischer, N Lingg, M Baier, C Öhlknecht, ... Journal of Biological Chemistry 297 (4), 2021 | 5 | 2021 |
| A suite of advanced tutorials for the GROMOS biomolecular simulation software [Article v1. 0] B Lier, C Öhlknecht, A de Ruiter, J Gebhardt, WF van Gunsteren, ... Living Journal of Computational Molecular Science 2 (1), 18552-18552, 2020 | 5 | 2020 |
| Development of a Hybrid Neural Network/Molecular Mechanics Approach for Metalloprotein Simulations B Lier, P Poliak, J Westermayr, P Marquetand, C Oostenbrink Biophysical Journal 120 (3), 195a, 2021 | | 2021 |
