Theoretical investigation of the adsorption of lysozyme on different oxide materials for the development of antibacterial hybrid materials
Final Report Abstract
The task of that project was the investigation of proteins adsorbed on oxide materials surfaces by means of atomistic simulations. In close collaboration with experimental partners the adsorption oftwo proteins named lysozyme and chymotrypsinadsorbed on three oxide materials surfaces with different surface properties (SiO2, TiO2 and Al2O3) could be analyzed and unexpected experimental observing could be explained. With the help of extended orientation and detailed contact analysis we could clearly illustrate, that not only net charges of surface and proteins generate the formation of adsorption layers but the surface charge distribution on the protein as well as the surface can strongly influence expected amounts of adsorbed species. Even though, all surface models are prepared with an equilibrium of protonated and deprotoneated surface groups, the distribution and density of the charged species effect significant different mobilities of the adsorbed molecule, which results in varying amounts of adsorbed protein on the different materials surfaces beyond the pure consideration of the PZC of a materials surface. Therefore, the resulting simulations, performed within that project could offer another step forward on the understanding of driving forces of adsorption processes. The limitation of that project was reached, when we wanted to analyze changes in ligand binding to the adsorbed proteins. Since no significant changes in the secondary structure of the protein or the active center could be estimated, the usage of advanced techniques will be necessary in future work, which are too complex to be completed in the running project time. Rather, the necessity of a complete new project proposal came up and is in preparation.
Publications
- „Adsorption of collagen nanofibrils on rough TiO2: A molecular dynamics study”, Advanced Engineering Materials 13, B334-B342 (2011)
W. Friedrichs, B. Ohler, W. Langel, S. Monti, S. Köppen
(See online at https://doi.org/10.1002/adem.201080123) - “Ab-initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces”, Physica Status Solidi (b) 249, 292-305 (2012)
A.Butenuth, G. Moras, J. Schneider, M. Koleini, S. Köppen, R. Meißner, L. B. Wright, T. R. Walsh, L. ColombiCiacchi
(See online at https://doi.org/10.1002/pssb.201100786) - „Titanium binding dodecapeptides and the impact of water structure”, Surface Science 617, 42-52 (2013)
W. Friedrichs, S. Köppen, W. Langel
(See online at https://doi.org/10.1016/j.susc.2013.07.010) - “Adsorption orientation and binding motifs of lysozyme and chymotrypsin on amorphous silica”, Journal of Physical Chemistry C 119, 7295-7307 (2015)
N. Hildebrand, S. Köppen, L. Derr, K. Li, M. Koleini, K. Rezwan, L. ColombiCiacchi
(See online at https://doi.org/10.1021/acs.jpcc.5b00560) - „Physisorption of enzymatically active chymotrypsin on titania colloidal particles”, Journal of Colloid and Interface Science
L. Derr, R. Dringen, L. Treccani, N. Hildebrand, L. ColombiCiacchi, K. Rezwan
(See online at https://doi.org/10.1016/j.jcis.2015.05.022) - „Physisorption of α-chymotrypsin on SiO2 and TiO2: A comparativestudy via experiments and molecular dynamics simulations”, Biointerphases 11, 011007 (2016)
L. Derr, N. Hildebrand, S. Köppen, S. Kunze, L. Treccani, R. Dringen, K. Rezwan, L. ColombiCiacchi
(See online at https://doi.org/10.1116/1.4940701)
