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Proceedings Paper

Types of polypeptide self-organization: molecular dynamics simulations
Author(s): Alexander I. Melker; Zakhar M. Frenkel
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Paper Abstract

In this contribution, we report on a study of the self- organization of polypeptides. The process is computer simulated by the method of molecular dynamics. We investigated a set of polymers composed by different amino acids. The amount of monomers was 100 - 200 (700 - 2000 atoms). We observed spontaneous transitions of the polymer chains from initial linear configuration to loose and compact globules as well as following untwisting of globules. In some cases the self-organization was similar to that obtained earlier for a beads-on-a-string model and simple organic polymers. The specific role of different amino acids in the protein self- organization was investigated.

Paper Details

Date Published: 1 February 2001
PDF: 12 pages
Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); doi: 10.1117/12.417649
Show Author Affiliations
Alexander I. Melker, St. Petersburg State Technical Univ. (Russia)
Zakhar M. Frenkel, St. Petersburg State Technical Univ. (Russia)


Published in SPIE Proceedings Vol. 4348:
Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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