Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Biomaterials and Biopolymers (joint session CPP, BP)

CPP 69.4: Vortrag

Donnerstag, 19. März 2015, 15:45–16:00, C 264

The effect of specific interactions on a hard-sphere chain model — •Benno Werlich¹, Timur Shakirov¹, Mark Taylor², and Wolfgang Paul¹ — ¹Institut für Physik, Martin-Luther Universität Halle-Wittenberg, Halle(Saale), Germany — ²Department of Physics, Hiram College, Ohio, USA

Secondary structure formation in proteins is generated by an interplay of unspecific and specific interactions. We employ a coarse-grained, one-bead protein-like model to qualitatively understand the importance of the specific interactions. Based on a hard-sphere chain model with unspecific square well attractions we introduce specific interactions as additional square well potentials. These interactions are selective and correspond to a simple donor acceptor representation in the context of hydrogen bonds. The donor acceptor interaction strength can be changed via variation of the well depth of the square well potential. A comparison between hard-sphere chains with and without specific interactions shows a strong deviation in certain ranges of the density of states (DOS). The DOS is the basic function which encodes the whole thermodynamics and thus the microcanonical and canonical analysis give a more detailed insight. To generate the DOS we applied the Stochastic Approximation Monte Carlo method.