Protein-Small Molecule Interaction Modeling Service

Drug Design and Development

Using advanced computational techniques such as virtual screening and molecular docking, we model the interaction between proteins and small molecules and discover potential lead compounds with high activity and selectivity. Through protein-small molecule interaction modeling, we analyze the impact of mutations on drug binding, design drugs that can overcome drug resistance, and improve treatment effects.

Protein Function Regulation

With the help of protein-small molecule interaction modeling, scientists can identify "hot spot" areas in these interfaces, that is, amino acid residues that are critical for the interaction. By simulating the interaction of small molecules with these hot spots, small molecules that can effectively interfere with or regulate protein-protein interactions can be designed, providing new strategies for treating related diseases.

Functional Protein Engineering

By simulating these interactions between proteins and small molecules, researchers can gain a deeper understanding of how small molecules affect the conformation and activity of proteins, and identify conformational changes and key functional residues of proteins during binding to small molecules, thereby designing proteins that respond to specific small molecules to achieve precise control of protein function.

Protein-Small Molecule Ligand Interaction Modeling Service

This service focuses on studying how small molecule ligands bind to proteins at the molecular level and the impact of this binding on protein structure and function. These ligands can be endogenous molecules (hormones, neurotransmitters, metabolites) or exogenous compounds (natural products, toxins, or regulatory molecules). CD ComputaBio aims to help you predict the binding sites, binding modes, and binding affinity of ligands through computational simulations such as molecular docking and molecular dynamics simulations, thus designing and developing drugs with higher efficacy, higher selectivity, and lower side effects.

Enzyme-Substrate Interaction Modeling Service

Enzymes are proteins that catalyze chemical reactions in organisms. Modeling the interaction with substrates aims to understand how substrates enter the active site of enzymes and how enzymes catalyze the conversion of substrates into products. Our scientists use molecular dynamics, quantum mechanics/molecular mechanics (QM/MM) and free energy calculations to assist you in studying the transition state, activation energy and reaction mechanism of enzyme-catalyzed reactions to support your enzyme engineering plan.

Receptor-Small Molecule Interaction Modeling Service

This plan focuses on using computational biology methods to predict the binding sites and binding modes of small molecules in receptors, as well as to simulate and evaluate the dynamic behavior and binding affinity of receptor-small molecule complexes. This helps support your receptor-targeted drug design and screening of highly effective receptor agonists or antagonists. G protein-coupled receptors (GPCRs), tyrosine kinase receptors (RTKs), Toll-like receptors (TLRs), etc., are the receptor families that CD ComputaBio focuses on.

Ion Channel-Small Molecule Interaction Modeling Service

Ion channels are a class of membrane proteins that control the transmembrane transport of ions, such as Na⁺, K⁺, Ca²⁺, Cl^-. Our ion channel-small molecule interaction modeling service aims to use computational biology methods to predict the binding sites and effects of small molecules on ion channels and evaluate their regulation of channel function, thereby providing theoretical support for the development of drugs for cardiovascular diseases, nervous system diseases, etc.

Transporter Protein-Small Molecule Interaction Modeling Service

Modeling and analysis of the interaction between transporters protein and small molecules is the key to explaining the binding and transport process between the two. CD ComputaBio uses first-class computational simulation methods to study the mechanism of small molecules being recognized, bound, and transported across the membrane by transporters, helping you predict the absorption, distribution, metabolism, and excretion (ADME) characteristics of drugs, evaluate drug resistance, and guide drug design and optimization.

Membrane Protein-Small Molecule Interaction Modeling Service

Our senior scientists focus on considering the physicochemical properties of membranes and use methods such as molecular simulation to help you explain how small molecules affect the structure and function of membrane proteins. This service supports the development of new drugs targeting membrane protein targets and the understanding of disease mechanisms and signal transduction processes.

Glycoprotein-Small Molecule Interaction Modeling Service

This service is used to explain the interaction between small molecules and glycoproteins, especially the effect of glycosylation on protein structure and function. By accurately modeling the three-dimensional structure of glycoproteins and molecular dynamics simulation, our expert team can reveal the binding sites and mechanisms of small molecules and their binding, providing support for vaccine design, tumor immunotherapy, biomarker discovery, and other fields.

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As your loyal partner, CD ComputaBio has a first-class AI platform and high-performance computing resources to assist you in dealing with any challenges in protein- small molecule interactions modeling. Our experienced team of experts is committed to providing customized solutions based on your project needs to accelerate your research and development process.