Computer implemented system for protein and drug target design utilizing quantified stability and flexibility relationships to control function

a computer implemented and stability-based technology, applied in the field of computer implemented system for protein and drug target design utilizing quantified stability-based flexibility relationships to control function, can solve the problems of search problems, insufficient efficiency or accuracy for the majority of real-world applications, and extremely compute-intensive computational protein design. achieve the effect of improving catalytic efficiency and fast compu

Inactive Publication Date: 2013-02-12
THE UNIV OF NORTH CAROLINA AT CHAPEL HILL
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  • Abstract
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Benefits of technology

The present invention provides a method called Quantum Chemistry that uses quantum theory to predict how different chemicals behave when combined together at certain points during synthesis. This allows researchers to study various ways to improve their understanding of biological processes through simulations. It also helps identify new compounds that can be used to create drugs or other products.

Problems solved by technology

The patent describes a technique called thermal quantum fluidity hypothesis (TNF) that allows us to quickly determine the thermosynthesis pathways involved in protein interaction networks. Thermochemory Green Fluctuation Temperature (TCF) refers to a chemical equation that determines the thermomechanism of a protein undergoing stress relaxation. By calculating the thermostats of the entire domain, the patent proposes a solution to improve the performance of the proposed algorithm.

Method used

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  • Computer implemented system for protein and drug target design utilizing quantified stability and flexibility relationships to control function
  • Computer implemented system for protein and drug target design utilizing quantified stability and flexibility relationships to control function
  • Computer implemented system for protein and drug target design utilizing quantified stability and flexibility relationships to control function

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[0667]In practice, the general representation for a conformation interaction described above will not be used fully for a given interaction type. In some cases, the energy or entropy parameters need not be explicitly specified because they play a passive role. For example, the conformation interaction shown in FIG. 46 represents atomic structure of a chemical group as a rigid body when it is exposed to solvent in a clathrate environment. In the preferred embodiment, all internal DOF are eliminated from the chemical group using a full allotment of passive constraints whenever solvent controls atomic motion.

[0668]FIG. 46 is an illustration of a passive conformation interaction that makes a chemical constituent rigid when it is exposed to a clathrate solvent environment. Circles represent rigid bodies in the body-bar network, and there are enough passive bars placed between the bodies to eliminate all internal DOF within the structure.

[0669]The general representation for conformation inte

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Abstract

The computerized method, software, and product of this invention implements a process for computationally designing proteins and/or associated molecular targets with desired quantitative stability/flexibility relationships (QSFR). QSFR is an innovative, high dimensional metric calculated using an improved Distance Constraint Model (DCM). This invention includes three distinct aspects: (i.) utilizing QSFR in computational molecular design of protein sequences, or variations of molecular structures, to have specific stability and flexibility relationships deemed important for biochemical function for specified thermodynamic and solvent conditions; (ii.) utilizing QSFR to optimize thermodynamic and/or solvent conditions necessary for a specified molecular system to exhibit protein function characteristics, such as improved catalytic efficiency; and (iii.) utilizing QSFR to computationally screen or design small molecules and/or design its putative receptor so as to exhibit a desired affect on protein function.

Description

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Claims

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Application Information

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Owner THE UNIV OF NORTH CAROLINA AT CHAPEL HILL
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