Electrostatic Interaction Analysis Service
Electrostatic interaction analysis investigates the role of charge distribution and Coulombic forces in molecular systems, providing critical insights into binding specificity and molecular stability. At CD ComputaBio, we specialize in advanced electrostatic interaction studies through multiscale computational modeling, molecular dynamics simulations, and free energy calculations to decode complex biomolecular behaviors.
Overview of Electrostatic Interaction
Electrostatic interactions are forces between charged particles or molecules, essential for numerous biological processes. In biomedical systems, they play a critical role in protein folding, enzyme activity, DNA stability, and cell membrane dynamics. These interactions influence the structure and function of biomolecules by affecting how ions and polar molecules attract or repel each other. For example, electrostatic forces help stabilize the three-dimensional structure of proteins and facilitate the binding between drugs and their target receptors.
Fig. 1 Model used to test the protein-electrode electrostatic interaction. (RUIZ-RODRíGUEZ M A, et al., 2022)
Our Services
CD ComputaBio offers an advanced bioinformatics platform and robust computational capabilities to deliver precise electrostatic interaction analysis service. Utilizing detailed molecular simulations and charge distribution calculations, CD ComputaBio provides clients with high-quality assessments of electrostatic interactions to support drug design and molecular optimization.
Potential Distribution and Electric Field Analysis
CD ComputaBio employs electrostatic interaction analysis to calculate potential distributions on molecular surfaces, providing insights into charge distribution within and on molecule surfaces, as well as the impact of electric fields on intermolecular interactions.
Molecular Electrostatic Potential (MEP) Modeling & Visualization
Utilize Poisson-Boltzmann equation-based tools (e.g., APBS) to map surface charge distribution of proteins, nucleic acids, or small molecules, enabling prediction of charge complementarity at drug-target binding interfaces.
Electrostatic Energy Quantification
Perform molecular dynamics (MD) simulations and free energy decomposition (MM-PBSA/GBSA) to calculate electrostatic contributions to binding affinity, guiding rational optimization of ligand-receptor interactions.
Methods for Electrostatic Interaction Analysis
Molecular Electrostatic Potential (MEP) Calculation
CD ComputaBio offers high-precision molecular electrostatic potential (MEP) calculation services that simulate the electrostatic distribution on molecular surfaces using quantum chemistry or molecular mechanics methods. By visualizing the electrostatic complementarity between molecules, this technology provides a crucial foundation for target identification and molecular design.
Electrostatic Interaction
Mapping
CD ComputaBio analyzes hotspots of electrostatic interactions in protein-ligand and protein-protein systems based on complex structures or molecular dynamics trajectories, pinpointing key residues and functional groups. This service is widely used in optimizing antibody-antigen affinity, studying enzyme catalytic mechanisms, and verifying the accuracy of molecular docking.
Electrostatic Interaction Energy Decomposition
Utilizing MM/PBSA, FMO, or EDA methods, CD ComputaBio decomposes the total electrostatic interaction energy of a system down to the residue or atom level, quantifying the contribution of each component. This analysis can guide rational design (e.g., mutation site screening), reveal drivers of molecular recognition, and support in-depth interpretation of structure-function relationships in patents.
CD ComputaBio's methodological sophistication in computational biophysics is anchored in high-performance computing architectures and validated continuum solvation models. Our dedicated team is always ready to assist you, so if you encounter any challenges or require additional guidance during the analysis process, please don't hesitate to contact us. We are committed to providing you with comprehensive and professional support to ensure the success of your projects.
Reference:
- RUIZ-RODRíGUEZ M A, COOPER C D, ROCCHIA W, et al. Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode [J]. The journal of physical chemistry B, 2022, 126(43): 8777-90.
* For Research Use Only.
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