calque

Workshops

Frontiers in Computational Biophysics: understanding conformational dynamics of complex lipid mixtures relevant to biology

January 10, 2018 to January 12, 2018
Location : CECAM-Lugano, Lugano, Switzerland
   Logistics Lugano
   Visa requirements

Organisers

  • Carmen Domene (University of Bath, United Kingdom)
  • Ana-Nicoleta Bondar (Free University of Berlin, Germany)
  • Syma Khalid (University of Southampton, United Kingdom)
  • Ran Friedman (Linnaeus University, Sweden)

Supports

   CECAM

Description

Cell membranes are complex lipid-protein assemblies that regulate a wide variety of cell functions from metabolism to cell-cell interactions, including the immune response. A wealth of knowledge has been produced about the properties and behavior of simple lipid systems, which today form the basis of many commercial products in e.g. cosmetics or food technology.

Cells contain a large number of lipid species, exceeding at times the number of genes in many organisms. Human health and disease is linked to membrane biology; glycolipids and sphingolipids have emerged as important factors in many physiological processes, including apoptosis, autophagy, regulation of metabolism, cell migration. Therefore, it is essential to understand the functions of membrane lipids in cell biology and physiology. In addition, our ability to engineer tissues and biomimetic devices hinges upon an understanding of the structure-function relationship of membrane components. The regulatory role of the complex lipid composition in cell functions is however, not well understood, and the potential to enhance the performance of lipid-based materials through the use of complex biological mixtures remains unexploited. Nanobiological engineering at the cellular level has been proposed to be the next great revolution in both medicine and nanotechnology. Fundamental understanding of the relation between cell structure and function is arguably the greatest challenge in developing systems that can mimic biological processes, or that can be engineered into functional bionanomaterials.
From a computational perspective, methods and hardware are at the stage where we can study cell membranes realistically. To this end, a comprehensive understanding of conformational dynamics of complex lipid mixtures relevant to biology is needed. In the spirit of the CECAM meetings, the workshop is driven by and responds to the needs of the computational community working in this area.

In this workshop, we will bring together chemists, physicists and biologists working in different aspects of the cell membrane with the aim of establishing links and foster collaboration between basic science researchers and those in bioengineering and nanotechnology. Progress in this area will be realized with the availability of suitable computational techniques and new developments will be covered.

Four specific topics will be addressed:
1. Coarse-grained and atomistic modelling of membranes and lipids;
2. Enhanced sampling techniques and free energy methods: development and applications;
3. From Model Membranes to Drug Delivery and Membrane Reactions: exosomes, and virosomes;
4. Pore nanotechnology: pore formation and sequencing

The main objectives are:

• Deliver the newest technical approaches, and stimulate further developments as well as future collaborations in experimental and computational methods to understand conformational dynamics of complex lipid mixtures relevant to biology.

• Identify challenges, priorities and opportunity areas in the cell membrane field. This is expected to trigger appropriate intellectual and joint grant opportunities, and lead to the establishment of novel research directions capable of maximizing the impact of the field in the near future.

• Identify key open questions from experimental membrane biophysics and the computational biophysics approaches that can be used to address these questions. We anticipate that this discussion between experimentalists and theoreticians will help define successful strategies to address current challenges in membrane biophysics.

• Promote extensive discussions between experimentalists and theoreticians, between senior and junior scientists, between scientists from academia and the industry. The extensive discussions planned throughout the workshop will help identify priority research questions, promote collaborations, and provide unique opportunities for networking.

• Bring together different approaches to the highly multidisciplinary topic of membrane biophysics. This will help highlight the complexities of membrane biophysics research, promote exchange of ideas between scientists using different approaches, and contribute to the discussion we planned on identifying key open questions and approaches needed to address these questions.

References

References
[1] Membrane lipids: where they are and how they behave.G. Meer, DR. Voelker, GW. Feigenson, Nature Rev Mol Cell Biol. 2008; 9, 112–124.
[2] Lipidomics: coming to grips with lipid diversity. A. Shevchenko, K.Simons Nature Rev Mol Cell Biol. 2010, 11, 593.
[3] Model cell membranes: discerning lipid and protein contributions in shaping the cell. T.G. Pomorski, et al., Adv Colloid Interface Sci 2014, 205, 207–220
[4] Membrane organization and lipid rafts. K. Simons, JL Sampaio, Cold Spring Harb Perspect Biol. 2011, 3(10).
[5] Biomembranes in atomistic and coarse-grained simulations.K. Pluhackova, RA Boeckmann. J. Phys: Condens Matter 2015, 27(32).
[6] The membranes of Gram-negative bacteria: progress in molecular modelling and simulation. S. Khalid, NA Berglund, DA Holdbrook, et al. Biochem Soc. Trans 2015 43, 162-167.
[7] Theoretical and computational investigations of nanoparticle-biomembrane interactions in cellular delivery.HM. Ding, YQ Ma, Small 2015, 11(9-10), 1055-1071.
[8] The importance of membrane defects: Lessons from simulations. DWF Bennett, DP Tieleman. Acc Chem Res, 2014, 47(8), 2244-2251.
[9] The challenges of understanding glycolipid functions. M. Manna, T. Rog, I. Vattulainen. BBA-Mol Cell Biol Lipids, 2014, 1841.
[10] Large-scale molecular dynamics simulations of self-assembling systems.ML Klein, W. Shinoda. Science 2008, 321(5890), 798-800.