Charge descriptors

Charge descriptors Total negative partial charge 2D... 

Figure 6.24 VIP plot for various descriptors in a PLS model for the hydrocyanation of pentenenitrile in the presence of Ni-biphosphine/biphosphite complexes. Charge descriptors refer to the Mulliken charge calculated at the ligating atoms. A bind is the energy difference between the free ligand and the metal complex, and can be related to the...

MOE/QuaSAR Chemical Computing Group Inc. www.chemcomp.com/fdept/prodinfo.htm 2D (physical properties, subdivided surface areas, atom and bond counts, connectivity indices, adjacency and distance matrix descriptors, pharmacophore feature, partial charge descriptors), and 3D descriptors... 

The TLSER correlations have charges in place of the LSER dipolarity/ polarizability, The interesting thing to note is that isozyme A involves a positive charge parameter, and isozyme B involves a negative charge parameter. A partial explanation for this peculiarity is that the two charge descriptors happen to correlate with each other (r= 0.76). 

The adenosine A3 receptor antagonistic activity of these compounds have been further analyzed [104] in 3D-QSAR using molecular shape analysis (MSA) and molecular field analysis (MFA) techniques in Cerius2 (version 4.8) software [50]. hi this, Jurs atomic charge descriptors were used for the MSA study and H+ point charges and CH3 derived steric fields were used for the MFA study. In this 3D-QSAR study, MSA resulted in Eqs. 12 and 13 and MFA led to Eq. 14. 

ASIIg index -> charge descriptors (O charge-related indices)... 

These are - electronic descriptors defined in terms of atomic charges and used to describe electronic aspects both of the whole molecule and of particular regions, such as atoms, bonds, and molecular fragments. Charge descriptors are ealculated by - computational chemistry and therefore can be considered among - quantum-chemical descriptors [Lowe, 1978 Streitweiser, 1961],... 

A list of the most well-known charge descriptors is presented below. 

These total charge descriptors can also be calculated restricted to a molecular fragment as well as to a functional group. 

DP descriptor charge descriptors (O submolecular polarity parameter)... 

Many quantum-chemical descriptors are derived from the charge distribution in a molecule or the electron density of specified atoms or molecular regions, and from conformational energy values such as the Joshi electronic descriptors. Moreover, several -> charge descriptors and -> electric polarization descriptors are obtained from atomic charge estimations. 

HOMO eiectron density on the ath atom charge descriptors (O net orbital charge) homeomorphic graphs -> graph... 

LSwdin population analysis -> charge descriptors (O atomic charge) lowest unoccupied molecular orbital -> quantum-chemical descriptors lowest unoccupied molecular orbital energy -> quantum-chemical descriptors LUMO electron density on the ath atom -> charge descriptors (O net orbital charge)... 

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