Below you find the complete list of Tier-1-projects since the start of the regular project application programme.

12 Projects found VUB

Modeling aromatic chlorination reactions with ab initio molecular dynamics

Date: 01.03.2017
  • Promotor(s): Samuel Moors
  • Institution(s): VUB
  • Domain(s): Chemistry
Aromatic chlorinations are important electrophilic aromatic substitution reactions with wide-scale applications in the chemical and pharmaceutical industry. Although these reactions are known since the 19th century, the exact reaction mechanism is still not clear. In order to further optimize these chemical processes, it is important to get a detailed understanding of the reaction mechanism. In this project we will use large-scale computer simulations to zoom into the atomic world and observe the chemistry in action, just like in a movie. These simulations will enable us to determine the important factors that determine reaction rate and the formation of reaction products.

Metagenomic data analysis to unravel food fermentation processes

Date: 01.03.2017
  • Promotor(s): Stefan Weckx
  • Institution(s): VUB
  • Domain(s): Life sciences
Traditionally fermented food products comprise a rich diversity of species of lactic acid bacteria, acetic acid bacteria, coagulase-negative staphylococci, and/or yeasts with interesting functional properties, such as the production of bacteriocins, exopolysaccharides, flavor compounds, and/or health- promoting compounds. Recent advances in high-throughput parallel sequencing techniques provide great opportunities to more precisely investigate the microbial species composition as well as the genetic potential of these fermented food ecosystems by means of DNA-based metagenomic analyses. As these analyses rely on algorithms that are computationally very intensive, the Tier-1 VSC HPC cluster provides the indispensable resources to perform the analyses envisaged.

Model-guided design of novel cyclic peptidomimetics as binders of the human β2 adrenergic receptor

Date: 01.07.2016
  • Promotor(s): Samuel Moors
  • Institution(s): VUB
  • Domain(s): Chemistry , Life sciences
The human epidermal growth factyor receptor type 2 (HER2) is a membrane receptor that is highly expressed on the cell membrane of many carcinomas, including those of the breast. As peptides are generally less immunogenic than recombinant antibodies and more cost-effective thanks to lower production costs, this project aims to generate and characterize peptide-based molecular probes, called peptidomimetics, which are derived from previously validated anti-HER2 Nanobodies for their use in breast cancer imaging. To guide the design and development, large-scale molecular modeling simulations will be performed to predict the binding strength between the peptidomimetics and the receptor.

Advanced Computational Fluid Dynamics (CFD) Simulations of Wind Turbine Rotors

Date: 01.11.2015
  • Promotor(s): Nikolaos Stergiannis
  • Institution(s): VUB
  • Domain(s): Technology
Deeper knowledge of the wind behaviour, around the blades and downstream of wind turbines, will aid the optimization of the design process from aerodynamics to the final wind farm layout. Computational Fluid Dynamics is a promising tool that can be employed nowadays even to complex industrial applications. These methods can efficiently capture the multiphysics of flow, with a continuous perspective of reduction on their final cost. Still, there are several challenges that need to be overcome. For the case of wake prediction it is more efficient to use simplified models to represent the presence of the rotor (such as Actuator Disc Models). However, the effects due to neglect of the physics, particularly in the near region of the wake, remains an open question. In an attempt to describe better these effects the 4th blind test cases organized by NOWITECH and NORCOWE will be further investigated. A comprehensive study on the rotor aerodynamics and the near wake region of two wind turbines will be done, using advanced CFD methods, such as sliding mesh to perform unsteady simulations of the two wind turbine geometries including their nacelles and towers.

Modeling the electrophilic aromatic substitution reaction with ab initio molecular dynamics

Date: 01.05.2015
  • Promotor(s): Samuel Moors
  • Institution(s): VUB
  • Domain(s): Chemistry
Electrophilic aromatic substitution is an important chemical reaction with wide-scale applications in the chemical and pharmaceutical industry. Although the reaction is known since the 19th century, the exact reaction mechanism is still not fully understood. In order to further optimize these chemical processes, it is important to gain detailed insight into the reaction mechanism. In this project we will use large-scale computer simulations to zoom into the atomic world and observe the chemistry in action, just like in a movie. These simulations will enable us to determine the important factors that determine reaction rate and the formation of reaction products.