Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Biomaterials and Biopolymers I (joint session BP/CPP/MM, organized by CPP)

CPP 40.2: Vortrag

Mittwoch, 9. März 2016, 15:15–15:30, H40

Automatically recognizing structural patterns in (bio)polymers — •Michele Ceriotti — École Polytechnique Fédérale de Lausanne

Atomistic simulations have been constantly increasing in accuracy and predictive power over the past decade, and materials and molecules of growing complexity are now amenable to modelling. There is however a dire need for algorithms to analyze the outcome of such simulations, to infer the elementary building blocks and the design principles that link atomic-scale structure and the emergence of meso-scale complex behavior. Here I will show how a probabilistic analysis of molecular motifs (PAMM) algorithm can be used to automatically recognize secondary structure patterns in proteins, and discuss how this approach could be used to identify new hydrogen-bond patterns in situations in which biopolymers are encountered in unusual conditions, such as in non-aqueous mediums or at inorganic interfaces.