| Martini 3: a general purpose force field for coarse-grained molecular dynamics PCT Souza, R Alessandri, J Barnoud, S Thallmair, I Faustino, ... Nature methods 18 (4), 382-388, 2021 | 854 | 2021 |
| Pitfalls of the Martini model R Alessandri, PCT Souza, S Thallmair, MN Melo, AH De Vries, SJ Marrink Journal of chemical theory and computation 15 (10), 5448-5460, 2019 | 203 | 2019 |
| Protein–ligand binding with the coarse-grained Martini model PCT Souza, S Thallmair, P Conflitti, C Ramírez-Palacios, R Alessandri, ... Nature communications 11 (1), 3714, 2020 | 178 | 2020 |
| Optimal control theory–closing the gap between theory and experiment P von den Hoff, S Thallmair, M Kowalewski, R Siemering, ... Physical Chemistry Chemical Physics 14 (42), 14460-14485, 2012 | 89* | 2012 |
| Molecular dynamics simulations in photosynthesis N Liguori, R Croce, SJ Marrink, S Thallmair Photosynthesis research 144 (2), 273-295, 2020 | 82 | 2020 |
| Unidirectional rotating molecular motors dynamically interact with adsorbed proteins to direct the fate of mesenchymal stem cells Q Zhou, J Chen, Y Luan, PA Vainikka, S Thallmair, SJ Marrink, BL Feringa, ... Science advances 6 (5), eaay2756, 2020 | 76 | 2020 |
| The Interplay of Nuclear and Electron Wavepacket Motion in the Control of Molecular Processes: A Theoretical Perspective S Thallmair, R Siemering, P Kölle, M Kling, M Wollenhaupt, T Baumert, ... Molecular Quantum Dynamics, 213-248, 2014 | 67* | 2014 |
| Complete and incomplete spin transitions in 1D chain iron (ii) compounds TM Pfaffeneder, S Thallmair, W Bauer, B Weber New Journal of Chemistry 35 (3), 691-700, 2011 | 58 | 2011 |
| An allosteric pathway in copper, zinc superoxide dismutase unravels the molecular mechanism of the G93A amyotrophic lateral sclerosis-linked mutation PCT Souza, S Thallmair, SJ Marrink, R Mera-Adasme The journal of physical chemistry letters 10 (24), 7740-7744, 2019 | 55 | 2019 |
| Capturing Choline–Aromatics Cation− π Interactions in the MARTINI Force Field HM Khan, PCT Souza, S Thallmair, J Barnoud, AH De Vries, SJ Marrink, ... Journal of chemical theory and computation 16 (4), 2550-2560, 2020 | 51 | 2020 |
| Lipid fingerprints and cofactor dynamics of light-harvesting complex II in different membranes S Thallmair, PA Vainikka, SJ Marrink Biophysical journal 116 (8), 1446-1455, 2019 | 48 | 2019 |
| Cholesterol flip-flop impacts domain registration in plasma membrane models S Thallmair, HI Ingólfsson, SJ Marrink The journal of physical chemistry letters 9 (18), 5527-5533, 2018 | 48 | 2018 |
| Controlling photorelaxation in uracil with shaped laser pulses: A theoretical assessment D Keefer, S Thallmair, S Matsika, R de Vivie-Riedle Journal of the American Chemical Society 139 (14), 5061-5066, 2017 | 45 | 2017 |
| Computational Redesign of an ω-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines Q Meng, C Ramírez-Palacios, N Capra, ME Hooghwinkel, S Thallmair, ... ACS catalysis 11 (17), 10733-10747, 2021 | 37 | 2021 |
| A comprehensive microscopic picture of the benzhydryl radical and cation photogeneration and interconversion through electron transfer CF Sailer, S Thallmair, BP Fingerhut, C Nolte, J Ammer, H Mayr, I Pugliesi, ... ChemPhysChem 14 (7), 1423-1437, 2013 | 37 | 2013 |
| Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations S Thallmair, M Javanainen, B Fábián, H Martinez-Seara, SJ Marrink The Journal of Physical Chemistry B 125 (33), 9537-9546, 2021 | 36 | 2021 |
| Ion‐Pairing of Phosphonium Salts in Solution: C H⋅⋅⋅ Halogen and C H⋅⋅⋅ π Hydrogen Bonds J Ammer, C Nolte, K Karaghiosoff, S Thallmair, P Mayer, ... Chemistry–A European Journal 19 (43), 14612-14630, 2013 | 34 | 2013 |
| Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties P Vainikka, S Thallmair, PCT Souza, SJ Marrink ACS Sustainable Chemistry & Engineering 9 (51), 17338-17350, 2021 | 29 | 2021 |
| Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation S Thallmair, MK Roos, R de Vivie-Riedle The Journal of Chemical Physics 144 (23), 2016 | 28 | 2016 |
| A locally activatable sensor for robust quantification of organellar glutathione S Emmert, G Quargnali, S Thallmair, P Rivera-Fuentes Nature Chemistry 15 (10), 1415-1421, 2023 | 27 | 2023 |
Siewert J. MarrinkProfessor of Molecular Dynamics, University of GroningenVerified email at rug.nl
