Vivian Smith

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Structure-Based Drug Design

Vivian Smith29 Nov, 2024Health

At CD ComputaBio, we are committed to driving innovation in drug discovery through powerful structure-based computational methods. Through advanced computational methods and high-performance computing resources, we accelerate the discovery and optimization process of lead compounds, accelerate the identification of therapeutically relevant compounds, while optimizing resource allocation and shortening time-to-market.

First Principle Calculation

Vivian Smith29 Nov, 2024Health

First-principle calculations treat a system of multiple atoms as a system of multiple electrons and nuclei, and treat the problem with maximum "non-empiricality" according to the basic principles of quantum mechanics. It requires only five fundamental constants (m0, e, h, c, kB) to calculate the physical properties of the system, such as energy and electronic structure. It is a powerful tool for solving experimental theoretical problems and predicting the structural properties of new materials at this stage. Moreover, first principles calculations do not require real experiments to be carried out, which greatly saves experimental costs, and are now widely used in chemistry, physics, catalysis, environment, life sciences and materials.

Sensing Element Design

Vivian Smith29 Nov, 2024Health

At CD ComputaBio, we offer cutting-edge AI-assisted sensing element design services to companies across various industries. With our expert team of scientists and engineers, combined with state-of-the-art AI technology, we can help you develop high-performance sensing elements that meet your specific needs and requirements.

Regulators Design at CD ComputaBio

Vivian Smith29 Nov, 2024Health

At CD ComputaBio, we specialize in AI-assisted gene regulators design to facilitate the development of innovative gene therapies, targeted drug discovery, and precision medicine. Our cutting-edge technology harnesses the power of AI to accelerate the design of gene regulators, enabling our clients to make significant strides in the fields of biotechnology and pharmaceuticals.

Protein Structure Modeling

Vivian Smith29 Nov, 2024Health

CD ComputaBio provides corresponding protein structure modeling services. Our protein structure modeling service has proven to be very useful for understanding the biochemical basis of physiological events at different stages of drug development (even in different fields such as materials science). Our team of experts can provide accurate modeling of the system you choose, so you do not have to worry about technical issues. We can also analyze these results for you. CD ComputaBio team has been working in this field for more than ten years and has published his findings in top scientific journals.

PTM Site Prediction

Vivian Smith29 Nov, 2024Health

Our goal is to provide computational PTM Site Prediction services to help study the corresponding effects on protein structure, kinetics and binding specificity. The results may enhance the understanding of the above-mentioned effects and functional results, promote the rational design of PTM regulation, and ultimately be used to inform structure-based therapeutic work for modified protein systems. We provide services in a completely customizable way to meet the specific requirements of customers.

Reverse Docking at CD ComputaBio

Vivian Smith29 Nov, 2024Health

CD ComputaBio's reverse docking is the primary method used in structure-based drug design. This technology is to place the ligand molecule in the position of the active site of the receptor molecule, and then in real time according to the principles of geometric complementation, energy complementation and chemical environment complementarity. We can evaluate how well the ligand interacts with the receptor and find the best binding mode between the two molecules. In drug design, the molecular docking method is mainly used to search for small molecules with good affinity with the receptor biomacromolecule from the small molecule database, and conduct pharmacological tests to discover new lead compounds.

hERG Modeling service

Vivian Smith11 Sep, 2024Health

As drug development continues to evolve, ensuring the safety of potential therapeutic agents is a critical component. hERG plays a key role in this process as it encodes a potassium channel involved in the regulation of the heart's electrical activity. hERG channel dysfunction can lead to severe cardiac arrhythmias and even sudden death. CD ComputaBio stands at the forefront of this innovative service, providing the pharmaceutical industry with state-of-the-art solutions to improve drug safety.

Molecular Docking service

Vivian Smith11 Sep, 2024Health

Molecular docking is an approach to drug design by characterizing the receptor and the mode of interaction between the receptor and the drug molecule. It is a theoretical modeling method that focuses on the study of intermolecular (e.g., ligand-receptor) interactions and the prediction of their binding modes and affinities. At CD ComputaBio, we offer a full suite of molecular docking services tailored to meet the diverse needs of our clients.?

DOS Calculation service

Vivian Smith11 Sep, 2024Health

At CD ComputaBio, we provide DOS calculation services for a wide range of systems, including molecules, nanoparticles, surfaces, and bulk materials. We use state-of-the-art software packages and algorithms to perform accurate and efficient DOS calculations for our customers.