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.
Today, the deans of technology of the four technological universities (4TU) and the University of Groningen have submitted an Integral Sector Plan for Technology to the Ministry of Education, Culture, and Science. The plan’s ambition is to...
Erik Heeres is no ordinary scientist. Born in Pekela, the researcher evolved from teenager dabbling with a chemistry set to successful project leader of large Dutch and European research consortia. To this day, the Professor of Chemical Engineering...
Carmem M. Gilardoni wins the Ehrenfest-Afanassjewa thesis prize 2022
The UG website uses functional and anonymous analytics cookies. Please answer the question of whether or not you want to accept other cookies (such as tracking cookies).
If no choice is made, only basic cookies will be stored. More information