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The geometry of water molecules was kept by using SETTLE algorithm [7].
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In vitro crystallization normally occurs at permanently depleting concentrations of calcium and orthophosphate ions, while the concentrations of all ions and molecules are kept strictly constant during biological mineralization (the same is valid for the solution pH); 2.
All structure parameters but crystallite size, a and b lattice parameters, abundance of TCMn3+, layer vacancies and of interlayer water molecules were kept identical to those determined by Grangeon and coworkers [49].
The phenol molecules were kept from migrating away from the calcite surface by introduction of a mild attractive potential between the phenol hydroxyl carbon and an adjacent surface calcium atom.
A common representation for the compound structures was found using the function StandardiseMolecules with default parameters, meaning that all molecules were kept irrespective of their molecular mass or the number of halogens present within their structure.
The distances for all hydrogen bonds in the homodimers were constrained using the SHAKE algorithm, while those for the water molecules were kept rigid using the SETTLE algorithm.
Recent studies, however, have suggested that mRNA may be stable when molecules are kept in the original biologic material (16, 17 ).
To attain a level of coarse-graining comparable to the protein, only 1/8 of the total number of water molecules are kept for the fitting.
All the exposed water molecules, which we consider as a part of the bulk solvent, are removed, while the buried water molecules are kept as a part of the complex.
As BH3-only molecules are kept in check by the antiapoptotic Bcl-2 proteins, we assessed the presence of constitutive Bik complexes in XG-2 and KMS-12PE cells.
Our reconstruction suggests that the rapid movement of the centroid is the result of a rapid disassembly of the Rvs molecules at the neck of the invagination, where scission occurs (Kukulski et al., 2012), while some of the Rvs molecules are kept at the vesicle surface where they stay ∼2 s longer.
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