Computing Free Energy:
from method development to applications across disciplines
(Hörsaal S10 im Schloss der WWU)
This 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 energy.
Processes occurring in nature at micro- and macroscopic scales are governed by changes in the free energy. Therefore, measuring or computing the changes in free energy between defined states, as well as its evolution along a defined order parameter is essential to understand the behavior of a physical system. From a simulation perspective, computing reliable free energies requires efficient phase space sampling techniques. When sizeable activation barriers are involved, the time scale accessible in standard molecular dynamics simulations is too short to observe the event in question sufficiently often. Free energy simulation approaches generally aim to ‘speed up’ the event following a variety of different techniques, which depend on a priori knowledge of the system and the underlying simulation method. Therefore, to date, diverse approaches to calculate free energies have emerged from the physics, chemistry and biology communities.
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 or the description of the binding of different biomolecules. 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.
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.
The CMTC organizing committee welcomes you to join us at the 2015 Free Energy Workshop in Münster.
Vlad Cojocaru (MPI für molekulare Biomedizin, Münster)
Nikos Doltsinis (WWU Münster)
Andreas Heuer (WWU Münster)
Vassilis Tatsis (WWU Münster)
Mark Waller (WWU Münster)
Excited States and Complex Environments
(Freiherr-vom-Stein-Haus der WWU)
Understanding light-driven processes is of utmost importance for many branches of chemistry, physics, and biology, ranging from of (artiﬁcial) photosynthetic devices via light-triggered functions in living organisms and new photochemical synthesis strategies to dye-sensitized solar cells and organic light-emitting diods. The quantum chemical description of the excited electronic states involved is still one of the most difficult tasks in contemporary electronic-structure theory.
Several challenging aspects need to be addressed, like
- an accurate and balanced treatment of electron correlation in ground- and excited states
- a consistent representation of environmental effects
- efficiency and selectivity in calculations on large molecular aggregates
- non-adiabatic couplings in intersection regions
- vibronic effects on electronic spectra
- dynamics in excited states
The goal of this conference is to bring together experts in all of the above-mentioned fields to discuss the state-of-the-art and future directions in quantum chemistry for excited electronic states of systems in complex environments.
Johannes Neugebauer, Christian Mück-Lichtenfeld, Nikos Doltsinis, Michael Rohlfing (University of Münster)
Andreas Dreuw (University of Heidelberg)