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Also, many of the features used are path-based, that is, they traverse combinatorially exhaustive paths through the molecule up to a certain length.
Topological or path-based fingerprints describe fragments of a molecule, typically by enumerating all paths through a molecule up to a certain number of bonds, then hashing each path to create a fingerprint.
In order to gain insight into the formation mechanism from the isolated perylene molecule up to the perylene molecule extension of DIP molecule, then perylene DIP crystal, unrestricted spin polarization has been chosen.
The binary hashed fingerprint generating procedure first explores all the substructures in the molecule up to a predefined number of bonds (typically 6 bonds).
Cunha [ 25] described the successful use of this molecule, up to 200 mg every 24 hours, during urinary tract infection/urosepsis, reporting no adverse effects.
The newly designed CAs upon reduction activation have high r1 relaxivities per molecule (up to ∼34.2 mM–1 s–1 at 0.5 T) and are specific to biothiols and capable of detecting GSH concentration with high sensitivity.
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Gibson, D. G. et al. Enzymatic assembly of DNA molecules up to several hundred kilobases.
Yet it is what soft parts do that most of biology focuses on, from molecules up to ecosystems.
These transport routes are fully permeable to small molecules up to the size of the smallest proteins, but they form a selective barrier against movement of larger molecules.
The nanocontainers are 20 30 nm in diameter and possess an excellent ability to sequester dye molecules up to 116% (w/w) or 3.20 mmol/g.
The last decade has seen major progress at all levels of neuroscience, from genes and molecules up to integrated systems-level models of brain function.
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