Document Detail

Hydration layer structures on calcite facets and their roles in selective adsorptions of biomolecules: A molecular dynamics study.
MedLine Citation:
PMID:  24359384     Owner:  NLM     Status:  In-Data-Review    
The selective adsorptions of biomolecules onto crystal faces are the key issues in the studies of biomineralization. Frequently, the adsorption processes are understood by using the direct binding model between organic compounds and inorganic crystals during the molecular dynamic studies. However, water molecules near crystals always exhibit intense ordering and preferential orientation to form structured hydration layer. By using the adsorption of poly acrylic acid oligomer, acrylic acid (AA) dimer, onto calcite as an example, we demonstrate that the induced hydration layers contribute significant effects on the organic-inorganic interactions. In particular, on calcite (104) plane, two carboxyl groups of AA dimer both interact with the crystal but the molecule has to compete with water due to the well-structured hydration layer. On (110) plane, although only one carboxyl group of AA dimer interacts with this surface, the water layer is relatively loose so that the molecule can easily replace water. With a consideration of the hydration layer, our free energy analysis indicates that AA dimer has a stronger interaction with (110) face than with (104) face, which is consistent with the experimental observations. The study follows that the attachment of organic additive onto inorganic crystal facet is greatly mediated by near-surface hydration layers, and therefore, the critical role of structured water layers must be taken into account in the understanding of biomineralization interfaces.
Beibei Zhu; Xurong Xu; Ruikang Tang
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  139     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2013 Dec 
Date Detail:
Created Date:  2013-12-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  234705     Citation Subset:  IM    
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