Synergetic Combination of Experiment and Simulation in the Study of the Interaction between Phospholipid Membranes and Guest Molecules

Nyomtatóbarát változatNyomtatóbarát változat
Doctoral school: 
Fizikai Tudományok Doktori Iskola
András Wacha
Research Centre for Natural Sciences (TTK)
Job title: 
Research fellow
Academic degree: 
Halbritter András
Department of Physics
Job title: 
Professor, head of department
Academic degree: 

Phospholipid membranes act not just as structural elements of living organisms, but also perform different functions in the course of the biochemical processes of cells, some of which are not even fully known yet. Artificial lipid membranes also have versatile uses, including drug delivery and nano-confined chemical synthesis. In-depth understanding of these self-assembled systems is therefore of utmost importance, but a nearly impossible task in their full complexity. Synthetically prepared membranes are frequently used in physico-chemical studies by isolating the relevant features of the system. These so-called model membranes have been successfully used to elucidate membrane behaviour, actiion mechanisms of various drugs and antimicrobial agents, membrane fusion and disruption processed, etc, manifesting themselves on the atomic or superatomic scale.

Two frequently used structural characterization methods are small-angle X-ray scattering (SAXS) and molecular dynamics (MD). Being a pair of experimental and in silico methods, they are often employed to understand static and dynamic structural properties of biomacromolecules in aqueous state from atomic up to supramolecular level. Using the two in concert is advantageous, whereby simulations help the interpretation of the inherently indirect experimental results, which in turn can be fed back to validate and/or steer the model system. While this approach has often been successfully used in the isotropic case (protein solutions etc.), anisotropic systems, such as phospholipid bilayers pose a challenge, due to them requiring completely different treatment with both methods.

The main task of the doctoral student will be to aid the development of such a combination technique on a wide scale of research activities, starting from preparing a scientifically relevant bilayer/guest molecule benchmark systems and extending to the interpretation of the results. During his/her PhD research, the applicant will get a good grasp on SAXS and MD, including steered MD and metadynamics. The work will be hosted by the Research Group for Biological Nanochemistry of the HUN-REN Research Centre for Natural Sciences, where both aforementioned methods are available, in the form of an in-house developed small-angle X-ray scattering  instrument ( and a computing cluster where the most common molecular dynamics programs (GROMACS, PLUMED etc.) are already available. As one of the main areas of expertise of the research group since its inception is phospholipid self-assembled systems, a wide range of other physico-chemical characterization methods are also available.

Dependable knowledge of statistical and solid-state physics. Strong affinity to programming (Python language at least, C++ will also be required later on) and simulation techniques (classical molecular dynamics). Motivation towards big data techniques and algorithm development. Linux operating system and batch processing. For foreign students, fluency in English is also required.