Development of multiscale simulation methods
PhD ceremony: Mr. A.J. Rzepiela, 13.15 uur, Aula Academiegebouw, Broerstraat 5, Groningen
Dissertation: Development of multiscale simulation methods
Promotor(s): prof. S.J. Marrink
Faculty: Mathematics and Natural Sciences
Multiscale techniques bridge what is often mutually excluding in computer models: accuracy and efficiency. Thus, complex systems can be studied with ease, without compromising quality of a research. However, the high complexity of studied phenomenon requires often very specific methods, aimed at the particular problem. In this thesis we developed, tested and presented applications of three novel multiscale algorithms for biomolecular simulations. The focus was on methods in which the MARTINI coarse-grained forcefield could have been employed. The back mapping method helps to reconstruct atomistic structures from their corresponding coarse grained representations. In the hybrid multiscale simulation protocol only a part of a system is represented in a lower resolution and the crucial details are kept explicitly in the model. In the ‘constant lambda' approach potential energy has a mixed atomistic coarse-grained form and the level of coarse-graining is adjusted with the lambda parameter. All three methods are carefully characterized on pages of this thesis and selected applications on biomolecular systems are also presented. Programs with the described algorithms can be downloaded from the cgmartini.nl web page.
Last modified: | 13 March 2020 01.10 a.m. |
More news
-
17 July 2024
Veni-grants for ten researchers in Groningen
The Dutch Research Council (NWO) has awarded a Veni grant of up to €320,000 each to ten researchers of the University of Groningen and the UMCG. The Veni grants are designed for outstanding researchers who have recently gained a PhD.
-
15 July 2024
Funding for RUG researchers from National Growth Fund programme Circular Plastics NL
For research on making plastics circular, Professors Patrizio Raffa and Katja Loos together receive about 1.2 million euros from the National Growth Fund programme Circular Plastics NL.
-
09 July 2024
NWO Open Technology funding for improving quality 3D printing technology
Dr. Liangliang Cheng receives a NWO OPT grant of EUR 950,000 for research on safer application of metals in 3D printing technology.