Computational methods for studying serpin conformational change and structural plasticity

Itamar Kass, Cyril F. Reboul, Ashley M. Buckle

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

7 Scopus citations


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.

Original languageEnglish
Title of host publicationMethods in Enzymology
PublisherAcademic Press Inc.
Number of pages29
StatePublished - 1 Jan 2011
Externally publishedYes

Publication series

NameMethods in Enzymology
ISSN (Print)0076-6879
ISSN (Electronic)1557-7988


  • Molecular Dynamics (MD)
  • conformational change
  • plasticity
  • simulation

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology


Dive into the research topics of 'Computational methods for studying serpin conformational change and structural plasticity'. Together they form a unique fingerprint.

Cite this