Types of polypeptide self-organization: molecular dynamics simulations

Alexander I. Melker; Zakhar M. Frenkel

doi:10.1117/12.417649

1 February 2001 Types of polypeptide self-organization: molecular dynamics simulations

Alexander I. Melker, Zakhar M. Frenkel

Proceedings Volume 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2001) https://doi.org/10.1117/12.417649
Event: Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2000, St. Petersburg, Russian Federation

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.

Citation Download Citation

Alexander I. Melker and Zakhar M. Frenkel "Types of polypeptide self-organization: molecular dynamics simulations", Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); https://doi.org/10.1117/12.417649

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available