Molecular dynamics of protein folding

Zakhar M. Frenkel; Alexander I. Melker

doi:10.1117/12.517941

10 October 2003 Molecular dynamics of protein folding

Zakhar M. Frenkel, Alexander I. Melker

Proceedings Volume 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2003) https://doi.org/10.1117/12.517941
Event: Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2002, 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. In a previous work we reported about three types of self-organization observe in our calcuations: stable and unstable globule and 'intermediate' globule. To each type of self-organization corresponds a special type of temperature-time dependence. A new set of self-organization simulations with calculation of drift and vibrational components of atom velocities has provided us an explanation of the obtained results.

Citation Download Citation

Zakhar M. Frenkel and Alexander I. Melker "Molecular dynamics of protein folding", Proc. SPIE 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (10 October 2003); https://doi.org/10.1117/12.517941

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