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The 2nd Biosupercomputing Symposium

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Forces and Conformatoinal Dynamics in Biomolecular Nanomachines

Dr. Helmut Grubmüller
Max-Planck-Institute for Biophysical Chemistry, Theoretical and Computational Biophysic

Proteins are biological nanomachines. Virtually every function in the celles carried out by proteins -- ranging from protein synthesis, ATP synthesis, molecular binding and recognition, selective transport, sensor functions, mechanical stability, and many more. The combined interdisciplinary efforts of the past years have revealed how many of these functions are effected on the molecular level. Computer simulations of the atomistic dynamics play a pivotal role in this enterprise, as they offer both unparalleled temporal and special resolution. With state of the art examples, this talk will explain the basics of this high performance computing method, the type of questions that can (and cannot) be addressed, and its (current) limitations. The examples include aquaporin selectivity, mechanics of F-ATP synthase, the mechanism of a molecular force sensor, flexible recognition by nuclear pore transporters, and the mechanical properties of viral capsids.

©RIKEN Computational Science Reseach Program