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Where possible, protonation of His residues at the ε- or δ-nitrogen atoms was based on optimal hydrogen bonding interactions; otherwise a default of His-δ was assumed.
Similar(59)
The second limitation on the types of crystal structure that can be adopted by ionically bonded atoms is based on a law of physics that the crystal must remain electrically neutral.
The structure of the sinusoidal atoms is based on the K L expansion.
In particular, the added coordinates for missing residues and atoms are based on computational predictions and may not be reliable.
The selection of the most likely pose was based on the atom densities calculated from the mapping results.
FP2 is a path fingerprint that indexes linear subgraphs with a maximal length of 7 atoms, FP3 is based on manually defined SMARTS patterns.
These geometries reflect the hybridization states of the respective atoms and are based on the general concepts of VSEPR theory [20].
Droplets form because the bonding energy of In adatoms is greater than that between adatoms and the surface atoms, which is based on the Volmer Weber growth model [33].
Questions like 'How many rings does a molecule contain?' or 'In how many rings is a specific atom involved?' are based on such a definition.
These atom types are based on the chemical elements that have been observed in nature for saturated molecules.
The wave atom algorithm is based on the apparent generalization of the 1D wrapping strategy to two dimensions.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com