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A coarse-grained Langevin molecular dynamics approach to de novo protein structure prediction.

Abstract：

:De novo prediction of protein structures, the prediction of structures from amino acid sequences which are not similar to those of hitherto resolved structures, has been one of the major challenges in molecular biophysics. In this paper, we develop a new method of de novo prediction, which combines the fragment assembly method and the simulation of physical folding process: structures which have consistently assembled fragments are dynamically searched by Langevin molecular dynamics of conformational change. The benchmarking test shows that the prediction is improved when the candidate structures are cross-checked by an empirically derived score function.

journal_name

Biochem Biophys Res Commun

journal_title

Biochemical and biophysical research communications

authors

Sasaki TN,Cetin H,Sasai M

doi

10.1016/j.bbrc.2008.02.048

subject

Has Abstract

pub_date

2008-05-02 00:00:00

pages

500-6

issue

2

eissn

0006-291X

issn

1090-2104

pii

S0006-291X(08)00303-3

journal_volume

369

pub_type

杂志文章

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