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Folding and Molecular Simulations

Proteins consisting of specific amino acid structural unit sequences are the mainstay of biological systems, performing most of the tasks necessary to sustain life. One of the biggest challenges facing molecular biology today is determining the sequence of a protein - the exact ordering of the amino acids - how to specify its structure and function. Recent advances in computer simulations by Creative Biolabs have made it possible to perform computational studies of protein folding by evaluating molecular structure through advances in molecular dynamics (MD) simulations, suggesting a new idea for protein structure evaluation.

Introduction of Folding and Molecular Simulations

Understanding the principles governing protein folding, from unstructured polypeptide chains to self-assembly of fully functional proteins, is one of the major challenges in molecular biology. To this end, a lot of theoretical and experimental studies have been carried out. Among them, MD is a computer simulation method used to study the physical movement of atoms and molecules. The development of dedicated hardware for high-speed MD simulation has extended the scope of all-atom, physical-based explicit solvent simulation to about one millisecond, which is approximately two orders of magnitude larger than previously feasible methods and significantly longer than the folding time of many fast-folding proteins.

Long-term simulations are particularly useful when performed near the melting temperature of proteins, where folding and unfolding occur at the same time scale and in the same folded and unfolded state. A single such MD simulation can contain multiple folding and unfolding events, allowing detailed mechanical analyses of the folding process and meaningful estimation of various quantities related to the dynamics and thermodynamics of folding.

A molecular simulation example: molecular recombination was observed during protein folding during the simulation process. Fig.1 A molecular simulation example: molecular recombination was observed during protein folding during the simulation process.

Services

MD simulation studies have been able to detect protein folding up to 100 amino acids in size. Since the folding time of many proteins is now within the scope of MD simulation, this simulation can greatly expand our understanding of protein folding and is becoming increasingly dependent on force field accuracy. Based on our deep understanding of protein structure and continuous exploration and progress in computer simulations, Creative Biolabs can now provide folding and molecular simulations services to better understand and assess protein structure. The features of our molecular simulation platform include:

We are committed to using computer simulations to better predict and evaluate protein structures and contribute to the research of molecular biology. If you are interested in our services, please feel free to contact us.


All listed services and products are For Research Use Only. Do Not use in any diagnostic or therapeutic applications.

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