Electrostatic Potential Mapping Service on Molecular Surface

  • Electrostatic Potential
  • The electrostatic potential at a point around a molecule is usually defined as the work required to move a unit of positive charge from infinity to this point. (Simply put, if other factors are not considered, when the electrostatic potential of a certain point in the space around the molecule is positive, it means that this point is repulsive to positive charges; on the contrary, if the electrostatic potential of a certain point is negative, it means this point is attractive to positive charges).

    Electrostatic Potential Mapping Service on Molecular Surface 1

  • Electrostatic Potential Surfaces 
  • Surface electrostatic potential refers to the distribution of electrostatic potential on a certain curved surface around a molecule, and we usually use the equivalent surface of electron density.

  • Nucleophilicity (nucleophilicity)
  • Refers to the ability of a substance to donate electrons to other molecules or ions.

  • Electrophilicity (eletrophilicity)
  • Refers to the ability of a substance to obtain electrons from other molecules or ions.

Overall solutions

In order to obtain a more accurate map of the electrostatic potential of the molecular surface, CD ComputaBio can use the following process:

Electrostatic Potential Mapping Service on Molecular Surface 2

  • First, optimize the structure of the molecule to obtain the lowest energy conformation in the gas or liquid phase as a stable conformation.
  • Taking the above-mentioned stable configuration as the initial structure, single-point energy calculation is performed under a larger basis set to obtain a more accurate molecular state wave function, while keeping the check file.
  • Use GaussView and saved inspection files to plot the electrostatic potential on the molecular surface.

Our services

Project name Electrostatic Potential Mapping Service on Molecular Surface
Samples requirement Our electrostatic potential mapping service on molecular surface requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry

 CD ComputaBio can offer you but not limited to:

CD ComputaBio' electrostatic potential mapping service on molecular surface reduces the cost of later experiment. Electrostatic potential mapping service on molecular surface 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.

* For Research Use Only.

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