TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Calcium binding to calmodulin by molecular dynamics with effective polarization

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut3964-3969
Sivumäärä6
JulkaisuJournal of Physical Chemistry Letters
Vuosikerta5
Numero22
DOI - pysyväislinkit
TilaJulkaistu - 20 marraskuuta 2014
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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).

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