0435514 - ÚOCHB 2015 RIV US eng J - Článek v odborném periodiku
Kohagen, Miriam - Lepšík, Martin - Jungwirth, Pavel
Calcium binding to calmodulin by molecular dynamics with effective polarization.
Journal of Physical Chemistry Letters. Roč. 5, č. 22 (2014), s. 3964-3969. ISSN 1948-7185
Grant CEP: GA ČR GBP208/12/G016; GA MŠMT LH12001
Institucionální podpora: RVO:61388963
Klíčová slova: EF-hand motif * free energy calculations * charge scaling * calcium-binding protein * umbrella sampling
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 7.458, rok: 2014 ; AIS: 2.425, rok: 2014
DOI: https://doi.org/10.1021/jz502099g

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.
Trvalý link: http://hdl.handle.net/11104/0239676