The best CoMFA model included both steric and electrostatic fields, meanwhile, the best CoMSIA model included steric, hydrophobic and H-bond acceptor fields.
McGuffee and Elcock (2010) proposed two models of diffusion in the cytoplasm: the 'steric' model, which takes into account only steric interactions between diffusing proteins, and the 'full' model, which includes steric, electrostatic and hydrodynamic interactions between diffusing entities.
The model includes radial diffusion of salt and protein in the liquid phase coupled to adsorption by an ion-exchange mechanism described by the steric mass action isotherm.
The model includes several biological parameters.
The new model includes two components.
Five CoMSIA fields including steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor have been evaluated using the default probe, charge, and grid spacing which were similar to the CoMFA model.
A 3D-QSAR model development works to find a statistical correlation between the structures and activity of chemical compounds by calculating 3D molecular descriptors which include steric, electrostatic and hydrophobic points marked on the 3D spatial grid.
The model included all main effects.
This modeling includes the temperature dependence of the three modes of solute transport, namely the convective, electromigrative, and diffusive modes, and the three mechanisms of solute exclusion, namely Donnan, steric, and dielectric exclusion.
