spc_4x4.gif (45 byte)
4.2 Property Calculation
spc_2x2.gif (43 byte)
grd_2.gif (669 byte)
spc_2x2.gif (43 byte)
grd_3.gif (736 byte)

 

VEGA OpenGL can calculate and display several local properties like shown in the following table:

Type Description
MEP Molecular Electrostatic Potential
MLP Molecular Lypophilic Potential
ILM Hydropathicity profile
(a water cluster is needed)
PSA Polar Surface Area

At the end of the surface calculation, in the console you can read the area in Ų and the range of values assigned at each dot.

 

Molecular Electrostatic Potential
Molecular Electrostatic Potential
(MEP)
  
Molecular Lipophilicity Potential
(MLP)
Molecular Lipophilicity Potential
  
Polar Surface Area
Polar Surface Area
(PSA)
  
Molecular Lypophilic Potential
(MLP)
Molecular Lypophilic Potential
  
Water cluster
arrowr_2.gif (370 byte)
Hydropathicity Profile
spc_4x4.gif (45 byte)

Hydropathicity Profile (ILM)(15)
This method is based on the principle that at equilibrium the solvent molecules will be more probably found near the hydrophilic regions of the solute, while they will be repelled by the more hydrophobic moieties.
This allows the calculation of a global hydropathicity index (ILM) and this property can also be projected onto a molecular surface, giving rise to a very detailed local hydropathicity mapping.

  
Previous page   4.1 Shape Analysis 4.3 Web Publishing   Next page