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If each molecule is represented by physico-chemical parameters on molecular surface, more precise and realistic 3D-QSAR is possible.
Molecular reference states are used for H2, N2, O2, F2 and Cl2, where the isolated molecule is represented by a dimer in a 15 × 15 × 15 Å3 box.
If the iron in the hæmoglobin (or oxyhæmoglobin) molecule is represented as (Fe++ 4, the iron in the intermediate mixed molecules would be (Fe+++) (Fe++ 3, (Fe+++ 2 (Fe++ 2, (Fe+++ 3 (Fe++), and that in methæmoglobin itself (Fe+++ 4.
In this artist's illustration, the NaK molecule is represented with frozen spheres of ice merged together: the smaller sphere on the left represents a sodium atom, and the larger sphere on the right is a potassium atom.
Theory of resonance, in chemistry, theory by which the actual normal state of a molecule is represented not by a single valence-bond structure but by a combination of several alternative distinct structures.
A molecule is represented by an ordered set of group identifiers, group being segment of a molecule which is indivisible with respect to the reactions occurring in the system.
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Every molecule was represented as a molecular graph (G:=[V,E]); an ordered pair of vertices, (vin V), and edges, (ein E).
b Side chains of the amino acid residues forming hydrogen bond(s) with the NADPH molecule are represented by a stick model, and the hydrogen bonds are shown by dotted lines.
Each independent molecule was represented by the positions of 11 non-H atoms (see Scheme 1, Supporting Information, Figure S3).
The potential function between solid and liquid molecules is represented by a modified LJ function to conduct the solid liquid interfaces of different surface wettability.
For each protein, the number of actives found within the nCM (or n test ) molecules is represented as a red dot.
More suggestions(15)
drug is represented
analysis is represented
dna is represented
makeup is represented
compound is represented
molecule is called
molecule is added
molecule is guanine
molecule is targeted
molecule is composed
molecule is decomposed
molecule is known
molecule is autoinhibited
molecule is annotated
molecule is labelled
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com