Publications

Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex, Angela M. Barragan, Alexander V. Soudackov, Zaida Luthey-Schulten, Sharon Hammes-Schiffer, Klaus Schulten, Ilia A. Solov'yov, Journal of the American Chemical Society, 143, 715-723, (2021)
Multiscale modeling with MBN Explorer and MBN Studio, Alexey V. Verkhovtsev, Ilia A. Solov'yov, Andrey V. Solov'yov, in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 295-323, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Irradiation driven molecular dynamics with reactive CHARMM force field, Alexey V. Verkhovtsev, Ilia A. Solov'yov, Andrey V. Solov'yov, in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 325-3244, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Martini 3: a general purpose force field for coarse-grained molecular dynamics, Paulo C. T. Souza, Riccardo Alessandri, Jonathan Barnoud, Sebastian Thallmair, Ignacio Faustino, Fabian Grünewald, Ilias Patmanidis, Haleh Abdizadeh, Bart M. H. Bruininks, Tsjerk A. Wassenaar, Peter C. Kroon, Josef Melcr, Vincent Nieto, Valentina Corradi, Hanif M. Khan, Jan Doma\'nski, Matti Javanainen, Hector Martinez-Seara, Nathalie Reuter, Robert B. Best, Ilpo Vattulainen, Luca Monticelli, Xavier Periole, D. Peter Tieleman, Alex H. de Vries, Siewert J. Marrink, Nature Medicine, 18, 382-388, (2021)
Martini 3 Coarse-Grained Force Field: Small Molecules, Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink, Advanced Theory and Simulations, 5, 2100391, (2021)
Development of an Improved and Automated Hybrid Docking Method for Computationally Aided Drug Design, Luise Jacobsen, Odense, Denmark, 1 — 76, Masters Thesis, University of Southern Denmark, (2021)
Studying phase transitions of alanine-polypeptides in water using molecular dynamics, Jonathan Hungerland, Carl von Ossietzky University, Germany, 1 — 29, Bachelor Thesis, Carl von Ossietzky University, (2021)
Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, Luca Gerhards, Thorsten Klüner, Journal of Physical Chemistry C, 125, 13313-13323, (2021)
Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, Thorsten Klüner, S. Köppen, ChemRxiv, (2021)
Multidentate Interaction of Methylamine with Rutile TiO2 (110), L. Mohrhusen, L.Gerhards, D. Hirsch, Thorsten Klüner, K. Al-Shamery, Journal of Physical Chemistry C, 125, 11975-11986, (2021)