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The hydrogen bonds are defined according to geometrical criterion, i. e., an HB is considered to exist if the O H ⋯ O distance is lower than 3.5 Å and the O H ⋯ O angle is lower than 30 ∘.
For the purposes of the graph set analysis undertaken for triamterene the hydrogen bonds are defined as having a minimum H…A distance = 2.00 Å, and a maximum H…A distance of 2.50 Å with a minimum D H…A angle of >120° (allowing for correlation with the PLATON intermolecular data presented in Table 2).
Stable hydrogen bonds are defined herein if they exist in at least 9 structures among the 15 lowest-energy structures.
Hydrogen bonds are defined solely on the basis of geometric parameters (bond angle: 20°; bond-length: 3.8 Å) between donors and acceptors.
Strong hydrogen bonds are defined as RA···B ≪ RA + RB, typically <2.6 Å for RO···O, and tend to be ionic in nature.
Similar(55)
The priority of the bonds is defined within the chemical reaction rules prerequisite.
The loosening of the restrictions in the schema mean that it is schema-valid to create documents which do not make chemical sense (such as molecules being the children of atoms and bonds being defined in a molecule with no atoms present).
Polar hydrogens were added and Gasteiger charges were calculated and the rigid root and rotable bonds were defined by the Autotors tool of ADT.
Hydrogen bonds were defined using a cut-off of 30° for the acceptor donor hydrogen angle and a cut-off of 3.5 Å for the hydrogen-acceptor distance.
Hydrogen bonds were defined using a 2.4 Å distance criterion between hydrogen and acceptor, and a 130° donor hydrogen acceptor angle criterion.
The non-covalent interaction score (NCI score) of the identified bonds was defined as the percentage of simulation time during which a bond occurs between two amino acids normalised by the number of bonds.
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