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Calcium binding to calmodulin by molecular dynamics with effective polarization

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)3964-3969
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume5
Issue number22
DOIs
Publication statusPublished - 20 Nov 2014
Publication typeA1 Journal article-refereed

Abstract

Calcium represents a key biological signaling ion with the EF-hand loops being its most prevalent binding motif in proteins. We show using molecular dynamics simulations with umbrella sampling that including electronic polarization effects via ionic charge rescaling dramatically improves agreements with experiment in terms of the strength of calcium binding and structures of the calmodulin binding sites. The present study thus opens way to accurate calculations of interactions of calcium and other computationally difficult high-charge-density ions in biological contexts. (Graph Presented).

ASJC Scopus subject areas

Keywords

  • Charge, EF-hand motif, Free energy calculations, Scaling, Umbrella sampling