Contact Area Analysis Services
Computer-aided drug design has transformed the landscape of pharmaceutical research, enabling scientists to accelerate the drug development process through computational methods. At CD ComputaBio, our team of specialists provides an extensive range of Contact Area Analysis services. We provide a comprehensive report presenting the results of the analysis, insights gained and the potential influence on drug design and modification.
Introduction of Contact Area Analysis
Contact Area Analysis plays a significant role in understanding molecular recognition processes and predicting the binding sites between proteins and ligands. It is crucial for the discovery and design of novel drugs and their respective targets. The concept revolves around the analysis of the surface area where the drug molecule interacts with its target protein. Understanding these interactions can lead to the development of drugs that are more efficient and more selective.
Figure 1. Contact Area Analysis.( Vagenende V, et al.2013)
Our Service
Contact Area Identification
We identify and quantify the contact areas between ligands and receptors, providing a detailed map of the molecular interface.
Binding Site Analysis
We identify and analyze potential ligand binding sites on target molecules, further exploring the interaction between ligand and the protein.
Interface Analysis
We study the protein-protein interfaces and the impact of modifications on the interaction energy.
Analysis of Protein-Ligand Interaction
We examine the interaction strengths, contributing residues, and surface areas involved at the interface.
The Process of Contact Area Analysis Services
Input Data Acquisition - Gathering all necessary biomolecular data including structure, sequence and interaction information.
Model Preparation - Preparing the protein-ligand complex structure for analysis.
Analysis - Running the contact area analysis to examine atom-atom proximity between the protein and ligand.
Result Interpretation - Interpreting results to gain insights into protein-ligand interactions with the help of visualization tools.
Reporting - Delivering a comprehensive report covering all results and insights gained.
Approach to Contact Area Analysis Services
Molecular Dynamics Simulations
By employing MD simulations, CD ComputaBio can elucidate the transient interactions between drugs and their targets, providing valuable insights into the stability and dynamics of binding complexes.
Free Energy Calculations
CD ComputaBio utilizes advanced computational algorithms to calculate binding free energies, enabling precise estimation of ligand-receptor interactions and guiding the design of high-affinity drug candidates.
Pharmacophore Modeling
CD ComputaBio employs state-of-the-art modeling techniques to construct pharmacophore models based on contact area analysis, facilitating the rational design of potent and selective drug molecules.
Advantages of Our Services
Precision and Insight
Our detailed analyses provide a comprehensive understanding of molecular interactions, guiding rational drug design decisions with precision.
Time and Cost Efficiency
By leveraging computational methods, we accelerate the drug discovery process, saving time and resources compared to traditional experimental approaches.
Fast Turnaround Time
We endeavor to deliver results as quickly as possible, without compromising the quality of service.
The team at CD ComputaBio is committed to providing the best services to aid you in your drug discovery and design processes. Our contact area analysis service provides detailed information regarding protein-drug interactions. Depending on your project's needs, we can customize the analysis to provide the most valuable insights for your drug design and modification process. Trust CD ComputaBio to deliver insightful and high-quality findings, contributing positively to your research and development endeavours.
References:
- Noel J K, Morcos F, Onuchic J N. Sequence co-evolutionary information is a natural partner to minimally-frustrated models of biomolecular dynamics. F1000research, 2016, 5.
- Mandal S K, Saha P, Munshi P, et al. Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies. Structural Chemistry, 2017, 28(5): 1537-1552.
- Vagenende V, Han A X, Pek H B, et al. Quantifying the molecular origins of opposite solvent effects on protein-protein interactions. PLoS computational biology, 2013, 9(5): e1003072.
- Kangueane P, Nilofer C, Kangueane P, et al. Principles of protein-protein interaction. Protein-Protein and Domain-Domain Interactions, 2018: 93-111.
* For Research Use Only.
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