The molecular electrostatic potential at a certain point in space refers to the work required to move a unit of positive charge from infinity to that point. The electrostatic potential is essentially one of the roots of electrostatic interaction. Since in a molecular system where nuclei and electrons coexist, both nucleus and electrons will affect the electrostatic potential of the molecule. Therefore, around the molecule, the electrostatic potential at each point in the space with different distances from the nucleus is different. Since the electrostatic interaction force between molecules is the main long-range interaction between molecules, electrostatic potential has a very unique role in understanding the interaction between molecules, the reaction sites between molecules, and molecular recognition.
CD ComputaBio uses various density functional theory (DFT) methods and ab initio methods to study the electrostatic potential of representative molecular series. CD ComputaBio selects the standard electrostatic potential of the molecular electrostatic potential calculated by QCISD and compares multiple DFTs. In order to calculate MEP, we first optimize the geometry of the system on a theoretical level. The visualization of our MEP requires three additional steps:
|MEP Calculation Service
|As a theoretical indicator of quantum chemistry, molecular electrostatic potential is of great value for judging certain properties of molecules, especially the reactivity of molecules. The electrostatic potential of molecules has been widely used in research fields related to chemistry. Since the electrostatic potential is determined by the nature of the molecule itself, the electrostatic potential generated by different molecules at each point in the surrounding space is different, so the electrostatic potential can be used to describe the nature of the molecule itself.
|Depends on the time you need to simulate and the time required for the system to reach equilibrium.
|Product delivery mode
|The simulation results provide you with the raw data and analysis results of molecular dynamics.
The development of modern computers promotes the rapid development of quantum mechanics. Computer programs are obvious to all about the development of quantum mechanics. They provide a series of concise computer languages to calculate the relevant quantities of quantum mechanics. That is, the program has been widely used in physics, chemistry, architecture and other fields. It provides a simple and comprehensive computer language program, which can improve and help some calculations and statistics in a certain sense. We have developed a new high-level language that integrates numerical value, graphics, and image processing. It visualizes data, expresses all kinds of data in two-dimensional, three-dimensional or even four-dimensional graphics, and monitors the line type and color of the graphics，viewing angle and other aspects are processed, and the characteristics of the calculated data are displayed incisively and vividly. If you want to know more about service prices or technical details, please feel free to contact us.
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