MARCH 11-13, 2020, MÜNSTER, GERMANY

Aims

The aim of the workshop is to cover state-of-the-art methodologies to compute free energies and their application to systems that span different time and length scales across diverse disciplines. Most importantly, the workshop will facilitate interactions between scientific leaders and early career researchers to help inspire the development of the next generation of novel methodologies to compute free energies. Furthermore, a hands-on workshop is organized, introducing into the use of PLUMED as one of the key software to perform free-energy calculations.

Scope

In computational biology, the key goal is to circumvent the intrinsically slow dynamics due to the ruggedness of the free energy landscapes. Examples deal with the thermodynamic characterization of the different states of complex biomolecules, the description of the binding of different biomolecules, or its interaction with ions. Often this analysis is performed with classical force fields, either on the atomistic or the coarse grain level.


In computational chemistry, a more accurate, quantum mechanical, description of intra- and intermolecular interactions is required, in particular when chemical bonds are either formed or broken. Fully quantum-mechanical and hybrid QM/MM approaches usually suffer from severe sampling limitations due to their high computational cost. An important topic for this conference will be developing enhanced sampling techniques for this type of multi-scale simulation and the study the behavior close to interfaces.


In computational physics, free energy methods are, for instance, applied to characterize the phase behavior of complex condensed matter systems. Considerable efforts are being made in the field to devise computational methods to simulate temperature or pressure induced phase transitions in crystalline systems.


Free energy methods are also increasingly employed in other multi-disciplinary areas such as nanotechnology, materials science and computer-aided drug design, which all have significant economic and social impact within the European community.

Confirmed Invited Speaker

  • Giovanni Bussi (Molecular and Statistical Biophysics, Scuola Internazionale Superiore di Studi Avanzati, Italy)
  • Chris Chipot (Beckman Institute for Advanced Science and Technology, University of Illinois, USA)
  • David Glowacki (School of Chemistry, University of Bristol)
  • Pavel Jungwirth (Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Czech Republic)
  • Siewert-Jan Marrink (Faculty of Natural Sciences, University of Groningen, Netherlands)
  • Fabio Pietrucci (Institute of Mineralogy, Materials Physics and Cosmochemistry, Sorbonne Université, France)
  • Jutta Rogal (Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany)
  • Tanja Schilling (Institute of Physics, Albert-Ludwigs-Universität Freiburg, Germany)
  • Marialore Sulpizi (Institute of Physics, Johannes Gutenberg-Universität Mainz, Germany)
  • Omar Valsson (Max Planck Institute for Polymer Research, Germany)
  • Steffen Wolf (Physics Department, Albert-Ludwigs-Universität Freiburg, Germany )
  • Martin Zacharias (Physics Department, Technische Universität München, Germany)
  • Bojan Zagrovic (Max Perutz Labs Vienna, Austria)

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