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.
MedAI uses various density functional theory (DFT) methods and ab initio methods to study the electrostatic potential of representative molecular series. MedAI 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:
|Project name||MEP Calculation Service|
|Our services||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.|
|Cycle||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.|
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