CN110120249A - The method for constructing targeting construction object construction by Targeted-control kinetic pathways - Google Patents
The method for constructing targeting construction object construction by Targeted-control kinetic pathways Download PDFInfo
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- CN110120249A CN110120249A CN201910436192.3A CN201910436192A CN110120249A CN 110120249 A CN110120249 A CN 110120249A CN 201910436192 A CN201910436192 A CN 201910436192A CN 110120249 A CN110120249 A CN 110120249A
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- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Abstract
The invention belongs to technical field of polymer materials, specially a kind of method for constructing targeting construction object construction by Targeted-control kinetic pathways.The present invention utilizes the rearrangement transition mechanisms of rigid-soft block macromolecular, is accurately positioned and resets transition process parameter, by complete Targeted-control kinetic pathways, constructs rigid-soft block macromolecular object construction；It wherein introduces string method and calculates minimum between two kinds of structures and reset and change energy path, i.e., object construction changes energy path as existing reset of metastable state.The dynamics that object construction in rigid-soft block macromolecular system is successfully constructed in the present invention forms path, is of very high actual application value；Reverse kinetic pathways layout strategy is developed, has solved the problems, such as that construction object construction can not be targeted at present.
Description
Technical field
The invention belongs to technical field of polymer materials, and in particular to be constructed by Targeted-control kinetic pathways rigid-soft
The method of all kinds of object constructions of block macromolecular.
Background technique
Much there is certain rigidity in the Polymer Systems of practical application, there is great application value in many fields,
Including light emitting diode (LEDs), polymer solar battery etc., constructed accordingly, with respect to containing the targeting of rigid chain block macromolecular
The research of object construction has been to be concerned by more and more people.It is formed by two different hard and soft blocks of chemistry key connection it is embedding
Section Polymer Systems, have biggish size asymmetrical effect, and there are stronger anisotropy orientation phases between hard block
Interaction.Compared to the theoretical research of flexible blocks macromolecular self-assembly behavior, the block macromolecular containing rigid chain is due to its knot
The complexity of structure and parameter space wide and make slow progress.
The theory of most of research material structure and property correlation is built upon on the basis of thermodynamic equilibrium state, however, very
Self assembly behavior is sufficiently complex in real system, and performance required for these materials is inevitably related to non-equilibrium shape
State, transition kinetics often become the key factor for determining material final performance.Under normal conditions, in free energy view
In, often very little, faint disturbance may can induce the transformation of phase structure to free energy difference between different metastable structures,
So can experimentally be frequently observed these complicated metastable structures.
The current transition kinetics theory in relation to rigid-soft block macromolecular system is also in primary developing stage, Zhi Nengshi
Meet under epitaxial growth relationship and certain specific Parameter Conditions now, constructs single contiguous network structure, can not accurately determine
The range and building plurality of target structure of position selection parameter.Therefore, targeting how is realized using metastable state resource abundant
All kinds of object constructions are constructed, and parameter position is accurately positioned also to become current urgent problem.
Summary of the invention
The main object of the present invention is the rearrangement transition mechanisms using rigid-soft block macromolecular, and it is rigid-soft to provide a kind of construction
The method of block macromolecular object construction, to solve the problems, such as not targeting construction object construction at present.
The method of rigid-soft block macromolecular object construction of construction proposed by the present invention, is to utilize rigid-soft block macromolecular
Transition mechanisms are reset, is accurately positioned and resets transition process parameter, by complete Targeted-control kinetic pathways, are constructed rigid-soft embedding
Section macromolecule object construction.Specific step is as follows:
(1) rigid-soft block macromolecular system is calculated by self-consistent mean-field theory (SCFT)Phasor；
(2) determine that targeting constructs the object construction of rigid-soft block macromolecular；
(3) analysis object construction determines that rigid-soft block macromolecular resets transition process ginseng in the relative position of the system phase diagram
The parameter region of transformation is reset in number, selection；
(4) space symmetr group and the reciprocal lattice arrow for analyzing object construction, construct symmetry therewith in selected parameter region
The simple layer of rigid-soft block macromolecular, the rod structure to match；
(5) the simple layer of rigid-soft block macromolecular, the rod structure of the different orientation of building are brought into SCFT, changes unit cell
Size carries out multiple groups interative computation, using the minimum simple layer of corresponding free energy, rod structure as final stable structure；
(6) using finally obtained two kinds of stable structures as two endpoints of string, using string method be calculated two kinds of structures it
Between it is minimum reset transformation energy path, i.e. object construction changes energy path as existing reset of metastable state.
In step (2) of the present invention, the object construction mainly has following several: complex network structures, including single continuous net
Network structure and perforation lamellar phase structure etc.；Column phase structure, spherical phase structure, etc..
In step (3) of the present invention, according to different object constructions, different parameter regions is determined, specific as follows:
Object construction is complex network structures, then lamellar phase of the selection near unordered phase-lamellar phase (or columnar phase) transformation temperature
(or columnar phase) parameter region；
Object construction is columnar phase, then selects columnar phase-lamellar phase transformation temperature parameter region that nearby lamellar phase occurs as stable state
Domain；
Object construction is spherical phase, then selects spherical phase-columnar phase transformation temperature parameter region that nearby columnar phase occurs as stable state
Domain.
The dynamics that object construction in rigid-soft block macromolecular system is successfully constructed in the method for the present invention forms path,
It is of very high actual application value.Reverse kinetic pathways layout strategy is developed, construction mesh can not be targeted at present by solving
The problem of marking structure.
Detailed description of the invention
Fig. 1 is to regulate and control kinetic pathways by the way that rearrangement transition process parameter is accurately positioned, to realize that targeting construction is rigid-soft
The detailed process schematic diagram of all kinds of object construction methods of block macromolecular.
Fig. 2 is rigid-soft block macromolecular under low orientated interaction, low dimensional asymmetryPhasor.
Fig. 3 is rigid-soft block macromolecular object construction when being single contiguous network structure, by resetting between different orientation layer
Transformation targets construction example to realize, illustration is relative position of the parameter of selection in phasor.
Fig. 4 is rigid-soft block macromolecular object construction when being columnar phase, carrys out reality by resetting transformation between different orientation layer
Now targeting construction example, illustration are relative position of the parameter of selection in phasor.
Fig. 5 is that rigid-soft block macromolecular object construction is when perforating lamellar phase, to pass through and reset transformation between different orientation column
Construction example is targeted to realize, illustration is relative position of the parameter of selection in phasor.
Fig. 6 is rigid-soft block macromolecular object construction when being spherical phase, carrys out reality by resetting transformation between different orientation column
Now targeting construction example, illustration are relative position of the parameter of selection in phasor.
Specific embodiment
To make the object, technical solutions and advantages of the present invention clearer, the present invention is further illustrated with embodiment below,
But protection scope of the present invention is not limited in examples of implementation.To those skilled in the art without departing substantially from spirit of the invention and
The other changes and modifications made in the case where protection scope are also included within the scope of the present invention.
Fig. 1 is to regulate and control kinetic pathways to realize that targeting constructs the process signal of rigid-soft block macromolecular object construction method
Figure, all embodiments are all based on this process.
Embodiment 1
(1) determine that resetting transformation occurs parameter area
The phasor of rigid-soft block macromolecular system is calculated by SCFT first, as shown in Fig. 2, determining that targeting construction is rigid-soft
The object construction of block macromolecular is single contiguous network structure；Single contiguous network structure and parameter range selection according to the present invention
Relationship, selection parameter region is near unordered phase-lamellar phase transformation temperature, such as round spot (Bluepoint) position in Fig. 3 illustration, specially。
(2) building and the consistent layer of object construction symmetry, rod structure
Since object construction is single contiguous network structure Single Gyroid in this example, its reciprocal lattice vector is { 110 }
Family of crystal planes, so constructing { 110 } crystal face group layer structure of different orientation in the real space.
(3) optimal unit cell dimensions are determined
{ 110 } crystal face group layer of the different orientation of building is brought into SCFT, unit cell dimensions are changed, carries out multiple groups iteration fortune
It calculates, finds the minimum phase structure of corresponding free energy, determine that unit cell dimensions optimal herein are 3.6*3.6*3.6(with square
End away fromFor unit).
(4) minimal energy path is calculated
Using different orientation { 110 } the crystal face group layer that unit cell dimensions are 3.6*3.6*3.6 as two endpoints of string, using string
Method calculates, and obtains minimum reset and changes energy path, such as Fig. 3, and the single contiguous network structure occurred in path realizes targeting
Construct object construction.
Embodiment 2
(1) determine that resetting transformation occurs parameter area
The phasor of rigid-soft block macromolecular system is calculated by SCFT first, as shown in Fig. 2, determining that targeting construction is rigid-soft
The object construction of block macromolecular is quadrangle columnar phase；The relationship of middle quadrangle columnar phase and parameter area selection according to the present invention,
Selection parameter region is near columnar phase-lamellar phase transformation temperature, such as round spot (Bluepoint) position in Fig. 4 illustration, specially。
(2) building and the consistent layer of object construction symmetry, rod structure
Since object construction is quadrangle columnar phase in this embodiment, its reciprocal lattice vector is { 110 } family of crystal planes, so in reality
In space, { 110 } crystal face group layer structure of different orientation is constructed.
(3) optimal unit cell dimensions are determined
{ 110 } crystal face group layer of the different orientation of building is brought into SCFT, unit cell dimensions are changed, carries out multiple groups iteration fortune
It calculates, finds the minimum phase structure of corresponding free energy, determine that unit cell dimensions optimal herein are 4*4*4(with mean square end to end distanceFor unit).
(4) minimal energy path is calculated
Using different orientation { 110 } the crystal face group layer that unit cell dimensions are 4*4*4 as two endpoints of string, using string method meter
Calculation obtains minimum reset and changes energy path, such as Fig. 4, quadrangle columnar phase occurs in path, realizes targeting and construct target knot
Structure.
Embodiment 3
(1) determine that resetting transformation occurs parameter area
The phasor of rigid-soft block macromolecular system is calculated by SCFT first, as shown in Fig. 2, determining that targeting construction is rigid-soft
The object construction of block macromolecular is perforation lamellar phase；Middle punch lamellar phase (complex network structures) and parameter model according to the present invention
The relationship of selection is enclosed, selection parameter region is near unordered phase-column transformation temperature, such as round spot (Bluepoint) position in Fig. 5 illustration, specifically
For。
(2) building and the consistent layer of object construction symmetry, rod structure.
Since object construction is perforation lamellar phase in this embodiment, its reciprocal lattice vector is<111>crystal orientation race, so
In the real space,<111>crystal orientation race column of different orientation is constructed.
(3) optimal unit cell dimensions are determined
<111>crystal orientation race column of the different orientation of building is brought into SCFT, unit cell dimensions are changed, carries out multiple groups iteration fortune
It calculates, finds the minimum phase structure of corresponding free energy, determine that unit cell dimensions optimal herein are 3.6*3.6*3.6(with square
End away fromFor unit).
(4) minimal energy path is calculated
Using different orientation<111>the crystal orientation race column that unit cell dimensions are 3.6*3.6*3.6 as two endpoints of string, using string
Method calculates, and obtains minimum reset and changes energy path, such as Fig. 5, perforation lamellar phase occurs in path, realizes targeting construction
Object construction.
Embodiment 4
(1) determine that resetting transformation occurs parameter area
The phasor of rigid-soft block macromolecular system is calculated by SCFT first, as shown in Fig. 2, determining that targeting construction is rigid-soft
The object construction of block macromolecular is the spherical phase of body-centered cubic；The relationship of spherical phase and parameter area selection according to the present invention,
Selection parameter region is near spherical phase-column transformation temperature, such as round spot (Bluepoint) position in Fig. 6 illustration, specially。
(2) building and the consistent layer of object construction symmetry, rod structure
Since object construction is the spherical phase of body-centered cubic in this example, its reciprocal lattice vector is<111>crystal orientation race, so
In the real space,<111>crystal orientation race column of different orientation is constructed.
(3) optimal unit cell dimensions are determined
<111>crystal orientation race column of the different orientation of building is brought into SCFT, unit cell dimensions are changed, carries out multiple groups iteration fortune
It calculates, finds the minimum phase structure of corresponding free energy, determine that unit cell dimensions optimal herein are 3.6*3.6*3.6(with square
End away fromFor unit).
(4) minimal energy path is calculated
Using different orientation<111>the crystal orientation race column that unit cell dimensions are 3.6*3.6*3.6 as two endpoints of string, using string
Method calculates, and obtains minimum reset and changes energy path, such as Fig. 6, the spherical phase of body-centered cubic occurs in path, realizes targeting
Construct object construction.
Claims (3)
1. it is a kind of by Targeted-control kinetic pathways construct targeting construction object construction method, which is characterized in that using just-
The rearrangement transition mechanisms of soft block macromolecular are accurately positioned and reset transition process parameter, pass through the complete Targeted-control power ways for education
Diameter constructs rigid-soft block macromolecular object construction；Specific step is as follows:
(1) rigid-soft block macromolecular system is calculated by self-consistent mean-field theoryPhasor；
(2) determine that targeting constructs the object construction of rigid-soft block macromolecular；
(3) analysis object construction determines that rigid-soft block macromolecular resets transition process ginseng in the relative position of the system phase diagram
The parameter region of transformation is reset in number, selection；
(4) space symmetr group and the reciprocal lattice arrow for analyzing object construction, construct symmetry therewith in selected parameter region
The simple layer of rigid-soft block macromolecular, the rod structure to match；
(5) the simple layer of rigid-soft block macromolecular, the rod structure of the different orientation of building are brought into SCFT, changes unit cell
Size carries out multiple groups interative computation, using the minimum simple layer of corresponding free energy, rod structure as final stable structure；
(6) using finally obtained two kinds of stable structures as two endpoints of string, using string method be calculated two kinds of structures it
Between it is minimum reset transformation energy path, i.e. object construction changes energy path as existing reset of metastable state.
2. the method according to claim 1, wherein object construction described in step (2) mainly have it is following several:
Complex network structures, including single contiguous network structure and perforation lamellar phase structure etc.；Column phase structure, spherical phase structure.
3. according to the method described in claim 2, it is characterized in that, according to different object constructions, determining ginseng in step (3)
Number region, specific as follows:
Object construction is complex network structures, then lamellar phase of the selection near unordered phase-lamellar phase or columnar phase transformation temperature or
Columnar phase parameter region；
Object construction is columnar phase, then selects columnar phase-lamellar phase transformation temperature parameter region that nearby lamellar phase occurs as stable state
Domain；
Object construction is spherical phase, then selects spherical phase-columnar phase transformation temperature parameter region that nearby columnar phase occurs as stable state
Domain.
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Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN114927161A (en) * | 2022-05-16 | 2022-08-19 | 抖音视界(北京)有限公司 | Method, apparatus, electronic device, and computer storage medium for molecular analysis |
Citations (8)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN101053531A (en) * | 2007-05-17 | 2007-10-17 | 上海交通大学 | Early tumor positioning and tracking method based on multi-mold sensitivity intensifying and imaging fusion |
| US20080267878A1 (en) * | 2005-10-04 | 2008-10-30 | Koninklijke Philips Electronics, N.V. | Targeted Imaging And/Or Therapy Using The [3+2] Azide-Alkyne Cycloaddition |
| CN101658676A (en) * | 2008-08-28 | 2010-03-03 | 汕头大学 | Novel cell targeted medicine delivery carrier, medicine composition containing same and method for delivering medicine by same |
| CN101926821A (en) * | 2010-07-12 | 2010-12-29 | 四川大学华西医院 | Drug composition for targeted release of trace elements and preparation method and application thereof |
| CN102172410A (en) * | 2011-01-14 | 2011-09-07 | 华南理工大学 | Construction method of targeted nano particle transmission system for cancer diagnosis and treatment |
| US20140079774A1 (en) * | 2011-04-28 | 2014-03-20 | Stc.Unm | Porous nanoparticle-supported lipid bilayers (protocells) for targeted delivery and methods of using same |
| CN106389384A (en) * | 2016-03-14 | 2017-02-15 | 四川大学 | Preparation method and application of multi-stage liver-targeted intelligent nano drug delivery system |
| TW201801751A (en) * | 2016-05-13 | 2018-01-16 | 塔維達治療公司 | Targeted constructs and formulations thereof |
-
2019
- 2019-05-23 CN CN201910436192.3A patent/CN110120249B/en active Active
Patent Citations (10)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20080267878A1 (en) * | 2005-10-04 | 2008-10-30 | Koninklijke Philips Electronics, N.V. | Targeted Imaging And/Or Therapy Using The [3+2] Azide-Alkyne Cycloaddition |
| CN101511389A (en) * | 2005-10-04 | 2009-08-19 | 皇家飞利浦电子股份有限公司 | Targeted imaging and/or therapy using the [3+2] azide-alkyne cycloaddition |
| CN101053531A (en) * | 2007-05-17 | 2007-10-17 | 上海交通大学 | Early tumor positioning and tracking method based on multi-mold sensitivity intensifying and imaging fusion |
| CN101658676A (en) * | 2008-08-28 | 2010-03-03 | 汕头大学 | Novel cell targeted medicine delivery carrier, medicine composition containing same and method for delivering medicine by same |
| CN101926821A (en) * | 2010-07-12 | 2010-12-29 | 四川大学华西医院 | Drug composition for targeted release of trace elements and preparation method and application thereof |
| CN102172410A (en) * | 2011-01-14 | 2011-09-07 | 华南理工大学 | Construction method of targeted nano particle transmission system for cancer diagnosis and treatment |
| US20140079774A1 (en) * | 2011-04-28 | 2014-03-20 | Stc.Unm | Porous nanoparticle-supported lipid bilayers (protocells) for targeted delivery and methods of using same |
| CN103687590A (en) * | 2011-04-28 | 2014-03-26 | Stc·Unm公司 | Porous nanoparticle-supported lipid bilayers (protocells) for targeted delivery and methods of using same |
| CN106389384A (en) * | 2016-03-14 | 2017-02-15 | 四川大学 | Preparation method and application of multi-stage liver-targeted intelligent nano drug delivery system |
| TW201801751A (en) * | 2016-05-13 | 2018-01-16 | 塔維達治療公司 | Targeted constructs and formulations thereof |
Non-Patent Citations (2)
| Title |
|---|
| 李丘轲等: "靶向抗菌肽的设计策略与应用", 《畜牧兽医学报》 * |
| 肖春生等: "智能性生物医用高分子研究进展", 《中国科学(B辑:化学)》 * |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN114927161A (en) * | 2022-05-16 | 2022-08-19 | 抖音视界(北京)有限公司 | Method, apparatus, electronic device, and computer storage medium for molecular analysis |
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