Electrostatic Potential Prediction

Electrostatic potential (V, or φ) is also called electric field potential or electric potential, a scalar field describing an electrostatic field. It is the needed work energy to move a unit of charge from a reference point to the specific point in an electric field, which has nothing to do with the path taken. In other words, it is the ratio of the electric potential energy to the test charge, unrelated to the electric quantity and electric property of the test charge. Here, the test charge can be positive or negative. The size of electrostatic potential can be judged by this ratio result, reflecting the property of electric field energy. Electrostatic potential prediction is very valuable for electrostatic interactions simulations at a molecular level.

Figure 1. C-GeM for electrostatic potential prediction (Leven, I.; et al. 2019)

Application

The electrostatic interaction force between molecules is the main long-range interaction between molecules. Therefore, the electrostatic potential plays an essential role in understanding the interaction between molecules, the reaction sites and molecular recognition.

• It can be seen from the electrostatic potential that the negative electrostatic potential region in the molecule is the site of electrophilic attack in the reaction, while the positive electrostatic potential region is the site of nucleophilic attack.
• Electrostatic potential is applied to predict changes in ligand affinity and compound selectivity under electrostatic driving, and this kind of electrostatic complementarity analysis method is a powerful and versatile tool for drug design.

Our solutions

• Ab initio methods for electrostatic potential prediction.

Ab initio theory is used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. We perform ab initio study of the electrostatic potential prediction on a series of molecules, and explore connections between the chemical reactivity and the molecular electrostatic potential. We are also capable of investigating the correlations between the minima of the electrostatic potential, at the distance of van der Waals radius and at the position of nucleus.

• The coarse-grained electron model (C-GeM) is a superior method for fast and accurate prediction.

Quantum chemical calculations are applied in the coarse-grained model to improve the atomic model and optimize bonding interactions significantly. At Alfa Chemistry, we introduce C-GeM method as a charge partitioning scheme to describe the electrostatic potential and help our clients to understand electrostatic charge distributions that is driven from interactions between molecules. We also have abilities in building C-GeM models to predict the electrostatic potential rapidly and accurately.

• We are skilled at modeling and Gaussian calculation, and our workflow is as follows:

1. Use Gaussian program to calculate the wave function in stable molecular configuration.

2. Use the obtained wave function information to calculate the electron density at each point in the space around the molecule.

3. Calculate the electrostatic potential of each point on the selected arbitrary value of the isoelectron density surface.

Customer Notice

Customers provide

• Specific requirements of electrostatic potential function prediction services
• Analysis cycle

We deliver

• Calculation algorithms and methods
• Raw data
• Analysis results

Alfa Chemistry can offer you but not limited to the following,

• Molecular simulation

As an important tool of simulating the properties of molecules or molecular systems, molecular simulation is used to characterize molecular structures and properties based on three-dimensional structures. Our molecular simulation generally uses quantum mechanics or molecular mechanics to calculate the energy of various arrangements in the system, and is able to obtain the corresponding change of the system energy with the change of the position of atoms and molecules. At Alfa Chemistry, various algorithms and software are available to support an efficient molecular simulation to perform the electrostatic potential prediction.

• Property prediction of drug-like molecules

Electrostatic potential reveals the distribution of charges in the three-dimensional structure of molecules, which can be used to observe the electrostatic characteristics of areas with uncertain charge distribution, and predict chemical reactions and interactions between molecules. In drug design, compounds with good electrostatic properties tend to have significantly better electrostatic complementarity, affinity, and selectivity. We often use electrostatic potential to analyze proteins and ligands, and predict the properties of drug-like molecules by comparing the electrostatic potential of different molecules.

• QM/MM simulation

We are able to perform quantum mechanics/molecular mechanics simulations in which part of the atomic charge is used to represent periodic images of the QM region. To ensure that the process is stable in any basis set, the atomic charge is obtained by least squares fitting with the electrostatic potential generated in the QM region. We also formulate and implement analytical energy gradients for the QM/MM method to obtain a stable molecular dynamics simulation.

• Charge distribution prediction

The electrostatic potential energy is the potential energy of the charge distribution in the electric field, which is related to the configuration of the charge distribution inside the system. At Alfa Chemistry, we use the electrostatic potential to simulate the electric field and potential distribution of point charges, and describe the charge distribution of point charges in three-dimensional space.

Alfa Chemistry provides fast, specialized, high-quality services of electrostatic potential prediction at competitive prices for global customers. Personalized and customized service of electrostatic potential prediction satisfies innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us for more details.

Reference

• Leven, I.; Head-Gordon, T. C‑GeM: Coarse-grained electron model for predicting the electrostatic potential in molecules. J. Phys. Chem. Lett. 2019, 10(21), 6820-6826.