Binding Free Energy (MMGBSA) Analysis Service


Binding Free Energy (MMGBSA) Analysis Service

CD ComputaBio is a cutting-edge provider of computational biology services, including the popular Binding Free Energy (MMGBSA) Analysis Service. This service utilizes a molecular modeling approach, known as MMGBSA, to estimate the binding free energy of protein-ligand complexes. Understanding this energy is essential to drug design as it dictates how strongly a drug molecule will bind to its target, impacting its efficacy and potential side effects. Our binding free energy (MMGBSA) analysis service aims to assist researchers and pharmaceutical companies in developing the most effective and safest drugs possible.

Our Service

Figure 1. Ligand-Protein Complex Preparation

Ligand-Protein Complex Preparation

Figure 2. Binding Mode Analysis

Binding Mode Analysis

Figure 3. MM-GBSA Calculations

MM-GBSA Calculations

Figure 4. Residue Contribution Analysis

Residue Contribution Analysis

  • Ligand-Protein Complex Preparation

We assist in preparing high-quality ligand-protein complexes for MM-GBSA calculations, ensuring proper orientation and positioning of the ligand within the target binding site.

  • MM-GBSA Calculations

Our experts conduct rigorous MM-GBSA calculations to predict binding free energies, allowing for the ranking and prioritization of potential drug candidates based on their affinity for the target protein.

  • Binding Mode Analysis

We provide detailed insights into the binding modes of ligands, highlighting key interactions, hydrogen bonding patterns, and hydrophobic contacts critical for molecular recognition.

  • Residue Contribution Analysis

Our service includes analyzing the contributions of individual amino acid residues to the overall binding free energy, enabling the identification of hotspots for rational drug design.

Algorithms in MMGBSA Analysis

Ensemble-based Sampling Strategies

To account for the inherent flexibility and conformational diversity of biomolecular systems, our algorithm employs ensemble-based sampling strategies. By sampling multiple conformations and configurations, we capture the structural variability within the binding site, leading to more comprehensive estimates of binding free energies.

Parameter Optimization and Validation

Prior to conducting MMGBSA analyses, we rigorously optimize and validate the parameters associated with force fields, solvent models, and sampling techniques. This meticulous approach ensures the reliability and accuracy of our calculations, enabling robust predictions of binding free energies for diverse ligand-receptor systems.

Energy Decomposition Analysis

our algorithm conducts detailed energy decomposition analyses to dissect the individual contributions of various interactions, such as van der Waals forces, electrostatic interactions, hydrogen bonding, and hydrophobic effects. This insight into the underlying molecular forces driving ligand binding facilitates rational design strategies.

Sample Requirements

Protein Structures

Target protein structures in PDB format

Sample Requirements

Ligand Structures

High-quality 3D structures in PDB or MOL2 format.

Sample Requirements


Information on simulation conditions and any specific

Results Delivery

  • Comprehensive Report:A detailed report summarizing the binding free energies, ligand binding modes, and residue-level interactions.
  • Visualization:Visual representations of ligand-protein complexes, binding poses, and key interaction patterns.
  • Recommendations:Expert insights and recommendations for further optimization and lead compound selection.

Our Advantages

Expert Team of Computational Chemists

Our team comprises experienced computational chemists with expertise in MM-GBSA analysis and drug discovery.

We combine academic rigor with industry experience to deliver high-quality results tailored to your specific requirements.

Cutting-Edge Technology and Software

We utilize state-of-the-art software and computational tools for MM-GBSA calculations, ensuring accuracy and reliability in our predictions.

Our infrastructure is optimized to handle complex molecular systems and large datasets.

Customized Solutions for Your Projects

We understand that each research project is unique, and we offer tailored solutions to address your specific research objectives.

Our flexible approach allows us to adapt our methodologies and analyses to meet the evolving needs of your drug discovery.

* For Research Use Only.
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