Computational methods for studying serpin conformational change and structural plasticity.

Abstract:

:Currently, over a hundred high-resolution structures of serpins are available, exhibiting a wide range of conformations. However, our understanding of serpin dynamics and conformational change is still limited, mainly due to challenges of monitoring structural changes and characterizing transient conformations using experimental methods. Insight can be provided, however, by employing theoretical and computational approaches. In this chapter, we present an overview of such methods, focusing on molecular dynamics and simulation. As serpin conformational dynamics span a wide range of timescales, we discuss the relative merits of each method and suggest which method is suited to specific conformational phenomena.

journal_name

Methods Enzymol

journal_title

Methods in enzymology

authors

Kass I,Reboul CF,Buckle AM

doi

10.1016/B978-0-12-385950-1.00014-6

subject

Has Abstract

pub_date

2011-01-01 00:00:00

pages

295-323

eissn

0076-6879

issn

1557-7988

pii

B978-0-12-385950-1.00014-6

journal_volume

501

pub_type

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