The molecular electrostatic potential (MEP) at a given point p(x,y,z) in the vicinity of a molecule is the force acting on a positive test charge (a proton) located at p through the electrical charge cloud generated through the electrons and nuclei of the molecules. Despite the fact that the molecular charge distribution remains unperturbed through the external test charge (no polarization occurs), the electrostatic potential of a molecule is still a good guide in assessing the molecules reactivity towards positively or negatively charged reactants. The MEP is typically visualized through mapping its values onto the surface, reflecting the molecule's boundaries. The latter can be generated through overlapping the vdW radii of all atoms of the molecule, through algorithms calculating the solvent accessible surface of the molecule, or through a constant value of electron density. Our bioinformatician will provide the most accurate molecular electrostatic potential (MEP) calculation service for our clients.

Overall solutions

We use a variety of density functional theory (DFT) methods and ab initio methods to study the electrostatic potential of a representative series of molecules. We choose the standard electrostatic potential of the molecular electrostatic potential calculated by QCISD, and compare multiple DFTs. To calculate MEP, we first optimize the geometry of the system on a theoretical level.

The visualization of MEP requires three additional steps:

• Calculate the shell of imidazole defined by a constant electron density value.
• Calculate the MEP at many points around the molecule.
• Use color coding scheme to map the MEP onto molecular surface.

Our services

CD ComputaBio can offer you but not limited to:

• QM/MM computing service
• Density functional theory calculation
• Reverse virtual screening
• 3D-QSAR service

CD ComputaBio' molecular electrostatic potential (MEP) calculation service can reduce the cost of later experiments. The molecular electrostatic potential (MEP) calculation service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.