Structural Modeling of Target Molecules: A Comprehensive Approach by Creative Biostructure, Slides of Biology

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Target Structural Modeling

VLP Recombinant Protein

Target Modeling

Obtaining structural information about individual target proteins or

complexes of target proteins with other molecules ( e.g. , proteins, nucleic

acids, and small molecules) can provide insight into the structure-function

relationship of the target protein and the underlying mechanism of

interaction, which is significant for drug discovery and development.

However, it is relatively difficult and time-consuming to determine the

three-dimensional (3D) structure of biological macromolecules through

experimental approaches such as X-ray crystallography, cryo-electron

microscopy, or NMR spectroscopy. As a structure-based drug discovery

CRO, Creative Biostructure not only provides

experimental techniques to determine the structure, but also utilizes

high-performance computing tools to predict the structural model of the

target molecule, collect information about dynamic properties, and

predict binding patterns and affinity between target proteins and other

interacting molecules.

Molecular Dynamics Simulation

In addition to constructing static target models, we can also use the in- silico simulation technique to offer atomic-level information on the conformational changes and binding thermodynamics of target molecules over time or under predetermined physiological conditions, thereby accelerating drug discovery. Molecular dynamics simulation is a powerful tool for studying condensed matter systems. In this method, atoms and molecules can interact within a given time, thus providing a view of the dynamic evolution of the system. Creative Biostructure utilizes a variety of molecular dynamics software with comprehensive and effective molecular dynamics codes to collect information about the dynamic properties of target molecules and docked complexes ( e.g. , target-ligand). Using high-performance computing equipment and sophisticated molecular dynamics simulation algorithms, we are able to simulate and study the dynamics of entire soluble proteins, membrane-embedded proteins, and large biomolecular complexes ( e.g. , ribosomes, nucleosomes). Moreover, molecular dynamics simulation is an important part of computer-aided drug discovery (CADD), and it can be applied to identify hidden or allosteric binding sites, assist virtual screening , and directly predict the binding energy of ligands.

Thank you!

Excerpt from: https://drug-discovery.creative-biostructure.com/ structural-modeling-of-target-molecule-p