NDLI: Protein folding simulation by all-atom CSAW method

Content Provider	IEEE Xplore Digital Library
Author	Weitao Sun
Copyright Year	2007
Description	Author affiliation: Tsinghua Univ., Beijing (Weitao Sun)
Abstract	Conditioned self-avoiding walk (CSAW) is a novel ab initio protein folding simulation model based on Langevin equation and Monte-Carlo method. The polypeptide chain is divided into effectively rigid crank units lined by covalent bonds. The only degrees of the freedom are rotations around these bonds. Instead of a hard sphere, the amino acid side chains are modeled by real atom conformation in this paper. The particular feathers of each side chain are considered in calculating the hydrophobic and electrostatic energy in all-atom CSAW. By introducing long range electrostatic interactions, not only the alpha helixes in 1A7W but also beta sheets/strands in 3AIT are successfully simulated for the first time by improved CSAW.
Starting Page	45
Ending Page	52
File Size	339801
Page Count	8
File Format	PDF
ISBN	9781424416042
DOI	10.1109/BIBMW.2007.4425399
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2007-11-02
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Proteins Potential energy Monte Carlo methods Biological system modeling Computational modeling Computer simulation Stochastic processes Amino acids Discrete event simulation Electrostatics
Content Type	Text
Resource Type	Article

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Protein folding simulation by all-atom CSAW method