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Simulated annealing for alpha-helical protein folding: searches in vicinity of the "molten globule" state.

Abstract：

:A new model for simulation of protein folding of alpha-helical proteins with known secondary structure is proposed. We are dealing here with the analysis of alpha-helix packings rather than with a detailed atom structure of a whole protein. Starting from a random compact packing of the helices the search is focused on a vicinity of "molten globule" states of a protein. In contrast to the majority of the known approaches for estimation of a protein free energy we introduce a simplified potential of interactions with solvent and consider conformational energy of the loops in addition to mean-force potential. The model was applied to several globular alpha-helical proteins and demonstrated high prediction accuracy in comparison with other known models.

journal_name

J Biomol Struct Dyn

journal_title

Journal of biomolecular structure & dynamics

authors

Grigoriev IV,Rakhmaninova AB,Mironov AA

doi

10.1080/07391102.1998.10508232

subject

Has Abstract

pub_date

1998-08-01 00:00:00

pages

115-22

issue

1

eissn

0739-1102

issn

1538-0254

journal_volume

16

pub_type

杂志文章

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