Transferable atom equivalent

Pullman and Pullman 1981a Scrocco andTomasi 1973 Tomasi 1981). Breneman, quite recently, has developed a method in which V(r) is computed from densities obtained through transferable atom equivalents (Breneman 1996) the resulting electrostatic potentials Eire of ab initio quality. 

Breneman, C. M., Thompson, T. R., Rhem, M., and Dung, M. (1995) Electron density modeling of large systems using the transferable atom equivalent method. Comp. Chem. 19, 161-179. 

Whitehead, C. E., Breneman, C. M., Sukumar, N., and Ryan, M. D. (2003) Transferable atom equivalent multi-centered expansion method. J. Comput. Chem. 24, 512-529. 

Breneman, C. M. and Rhem, M. (1997) QSPR Analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der Waals surface property descriptors computed by transferable atom equivalent method. J. Comput. Chem. 18, 182-197. 

We have used transferable atom equivalent (TAE) descriptors [116,117] that encode the distributions of electron density based molecular properties, such as kinetic energy densities, local average ionization potentials, Fukui functions, electron density gradients, and second derivatives as well as the density itself. In addition autocorrelation descriptors (RAD) were used and represent the molecular geometry characteristics of the molecules, while they are also canonical and independent of 3D coordinates. The 2D descriptors alone or in combination with the latter 3D descriptors were calculated for 26 data sets collated by us from numerous publications. These data sets encompass various ADME/TOX-related enzymes, transporters, and ion channels as... 

Transferable atom equivalent (TAE) descriptors encode the distributions of electron density based molecular properties, such as kinetic energy densities,... 

Whitehead C, Breneman C, Sukumar N, Ryan M. Transferable atom equivalent multicentered multipole expansion method. J Comput Chem 2003 24 512-29. 

TAE descriptor methodology (= Transferable Atom Equivalent descriptor methodology)... 

Wavelet coefficient descriptors (WCDs) ° exemplify how the WT enhances the quality of current descriptor technology and enables the development of improved models. WCDs are an adaptation of the transferable atom equivalent (TAE) descriptors developed by Breneman and Rhem. TAE descriptors are derived by quantifying the distributions of multiple electronic properties computed on electronic van der Waals surfaces, which are defined as the 0.002-e-au isosurfaces (Figure 15). TAE descriptors encode the... 

Another approach is to calculate more abstract descriptors, which themselves can be treated as latent variables. Examples of these are Breneman s transferable atom equivalents (TAEs) (20) and Pearlman s BCUT descriptors (21). TAEs are the result of various mathematical simplifications of a molecule s ab initio electronic distribution, mapped to its surface BCUTs are computed as... 

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