Computational biology involves applying biological data to understand and model life structures and processes. It requires the use of computational methods (such as algorithms) to represent and simulate biological systems, as well as to interpret experimental data, usually on an enormous scale. Computational biology includes many aspects of bioinformatics. ComputaBio has gathered a team of excellence in computational biology to solve various computational biology problems for our clients. Our services include but are not limited to molecular dynamics simulation, drug design, virtual screening, quantum chemical calculation, etc.
Molecular Dynamics (MD) simulation is a set of molecular simulation methods and a powerful tool for studying condensed matter systems. Through molecular dynamics simulations, researchers get the trajectory of the atoms in the system, and can observe various microscopic details of the process of atom movement.
With the development of computer technology and computational chemistry, molecular biology and medicinal chemistry, drug design has entered a sound stage, at which drug molecular design is the main direction of new drug discovery. It is based on the research results of life sciences such as biochemistry, enzymology, molecular biology and genetics.
Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of small molecule ligands with receptor biomacromolecules. Molecular docking methods are widely used in the fields of enzymology research and drug design.
The three-dimensional structure of a protein provides basic information about its biological function and helps design therapeutic drugs that specifically bind to protein targets. In recent years, the number of experimentally determined protein structures has increased dramatically. However, experimental methods to solve protein structures are usually still tedious and time-consuming. Therefore, the calculation method represents an alternative and supplement to the experimental method for obtaining the three-dimensional structure of the protein.
Biological systems are often represented as networks which are complex sets of binary interactions or relations between different entities. Essentially, interactions occur among biological entities, from the molecular to the ecosystem level, providing us with the opportunity to model biology using many different types of networks such as ecological, neurological, metabolic or molecular interaction networks.
Biologists have stepped up their understanding of biological processes using various experimental and bioinformatic methods. This leads to a large amount of biological and clinical data. Without proper data processing and analysis tools, researchers will be overwhelmed, especially in the absence of training or lack of knowledge about programming, statistics and modeling. Therefore, custom data analysis services are becoming more and more important in the biological sciences, and can undoubtedly help speed up the research cycle.
Protein sequence analysis is a method to determine the amino acid sequence of proteins or protein parts (peptides, oligopeptides). The amino acid sequence of a protein can be used in bioinformatics analysis to predict the structure and possible function of the protein. Protein sequence analysis can be used to assign functions to proteins by studying the similarity between different sequences. Today, there are many tools and techniques that can be used to analyze the alignment products and provide sequence comparisons to study their biology.
Virtual Screening (VS) is a screening of active compounds based on small molecule databases. Using the molecular docking operation between small molecule compounds and drug targets, virtual screening can quickly select active compounds with druggability from tens to millions of molecules, greatly reducing the number of experimental screening compounds, shortening the research period, and reducing the cost of drug development cost.
Protein-protein interaction (PPI) is a highly specific physical contact established between two or more protein molecules, which is the result of biochemical events generated by interactions, including electrostatic forces, hydrogen bonds, and Hydrophobic effect. Many are physical contacts of molecular associations between chains that occur in cells or living organisms in a specific biomolecular environment. Proteins rarely work alone because their functions tend to be regulated.
Quantum Chemistry is an indispensable tool in CADD research. High-throughput computer screening of ligand binding (such as docking or QSAR) can significantly reduce the time required for compound discovery and optimization. ComputaBio provides quality management calculation services to describe protein systems, including ligands and solvents, to better understand protein-ligand interactions with greater accuracy.
ComputaBio can provide customers with professional computational biology services. Using our experience in computational science and the knowledge of these powerful technologies, we can provide customers with unparalleled computational biology analysis services. Contact us today for any inquiries on computational biology analysis.