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Curr Opin Struct Biol. 2014 Apr;25:98-103. doi: 10.1016/j.sbi.2014.02.004. Epub 2014 Mar 22.

Computational approaches to mapping allosteric pathways.

Author information

1
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA.
2
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA. Electronic address: ramaro@ucsd.edu.

Abstract

Allosteric signaling occurs when chemical and/or physical changes at an allosteric site alter the activity of a primary orthosteric site often many Ångströms distant. A number of recently developed computational techniques, including dynamical network analysis, novel topological and molecular dynamics methods, and hybrids of these methods, are useful for elucidating allosteric signaling pathways at the atomistic level. No single method prevails as best to identify allosteric signal propagation path(s), rather each has particular strengths in characterizing signals that occur over specific timescale ranges and magnitudes of conformational fluctuation. With continued improvement in accuracy and predictive power, these computational techniques aim to become useful drug discovery tools that will allow researchers to identify allostery critical residues for subsequent pharmacological targeting.

PMID:
24667124
PMCID:
PMC4040315
DOI:
10.1016/j.sbi.2014.02.004
[Indexed for MEDLINE]
Free PMC Article

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