Calcium binding to calmodulin by molecular dynamics with effective polarization

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00435514" target="_blank" >RIV/61388963:_____/14:00435514 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jz502099g" target="_blank" >http://dx.doi.org/10.1021/jz502099g</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jz502099g" target="_blank" >10.1021/jz502099g</a>

Result language
angličtina
Original language name
Calcium binding to calmodulin by molecular dynamics with effective polarization
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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