The binding free energy refers to the interaction between the ligand and the receptor. With the continuous deepening of drug-protein interaction theory research and the rapid development of computer-aided technology, free energy calculation methods are gradually improved. Covalent interactions and non-bonding interactions are two types of interactions between ligands and receptors. Non-bonding interaction {weak interaction and low energy} exists in most systems, and is mainly composed of three items: van der Waals interaction, electrostatic interaction and hydrogen bonding interaction. All of the above can be calculated using the force field method. The covalent interaction (strong interaction and high energy) only exists in very few systems.

Figure 1. Binding free energy calculation.

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Classifications

Calculating the binding free energy can evaluate the ligand-receptor affinity determined by experiments and serve as a reference for drug design. Many binding energy calculation methods have been developed. The following three categories are the most primarily used:

Our molecular dynamics analysis service but not limited to:

• Analysis Service of Hydrophobic Interaction
• Hydrogen Bond Analysis Services
• Cluster Analysis
• PCA Analysis Service

CD ComputaBio provides a variety of molecular dynamics analysis services, such as binding free energy calculation, binding free energy decomposition, and hydrogen bond calculation. Our team of experts can provide accurate analysis services for the system you choose, so you don’t have to worry about technical issues. Free energy of binding refers to the interaction between the ligand and the receptor. With the continuous deepening of drug-protein interaction theory research and the rapid development of computer-aided technology, the calculation method of free energy has been gradually improved. The analysis of these interaction forces is very critical. If you have related analysis service requirements, please feel free to contact us.