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The Erwin Schroedinger Institute for Mathematical Physics

ESI/CECAM-Workshop: Challenges across Large-Scale Biomolecular and Polymer Simulations

The meeting will follow and build upon the first workshop organized in Telluride (June 14-18, 2015) by Tamar Schlick and Klaus Schulten entitled "Challenges in Simulating Large-Scale Biomolecular Complexes", by focusing on the following subjects :

- Large scale simulations with respect to time and system size.

We will include recent advances in atomistic force-fields and technological advances in algorithms and hardware that make possible simulations on the millisecond time scales for systems composed of millions of atoms, such as large solvated biomolecules.

- Quantitative coarse-grained models going toward multi scale approaches.

We will highlight the development of models beyond atomistic with different resolution tailored to the problem under investigation. Such approaches are essential for addressing problems that are still out of reach by atomistic simulations, even with the best hardware and algorithms. Moreover, some collective phenomena and statistical properties of the systems emerge more naturally from a representation of the systems focusing only on the relevant degrees of freedom, approximating specific details.

- Bridging the gap between polymer physics and large biomolecular systems.

We aim to unite two communities where complementary approaches are developed for the study of large molecular systems both on theory, simulation algorithms and experimental techniques. Several examples already show that the overlap between these communities can provide high impact results, including chromatin and RNA modeling.

All the above mentioned subjects are crucial for the further development of large scale molecular simulations. With this workshop we intend to create a long lasting discussion table that in the future will be the base of an established common effort for the design of self-assembling systems both biological and artificial.

At a glance

Type: Workshop
When: Feb 21, 2017 to
Feb 24, 2017
Where: Joseph Loschmidt Hörsaal, Faculty of Chemistry, University of Vienna. Währinger Str. 42, 1090 Wien
Organizers: Ivan Coluzza (U Vienna), Barbara Capone (U Vienna), Christoph Dellago (U Vienna), Samuela Pasquali (IBPC & U Paris), Tamar Schlick (New York U)
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