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Molecular design method of ice control material

A molecular design and molecular technology, applied in the field of materials, can solve problems such as heavy workload and low efficiency

Active Publication Date: 2020-10-20
北京玳衲芈珂生物科技有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

This R&D path has low efficiency and heavy workload

Method used

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  • Molecular design method of ice control material
  • Molecular design method of ice control material
  • Molecular design method of ice control material

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specific Embodiment approach

[0048] As a specific embodiment of the present invention, the ice control material may contain compounds of the following structure:

[0049]

[0050] Wherein, R is selected from substituted or unsubstituted alkyl groups, and the substituents can be selected from -OH, -NH 2 , -COOH, -CONH 2 etc., for example, R is substituted or unsubstituted C 1-6 Alkyl, preferably R is -CH 3 、-CH 2 CH 3 、-CH 2 CH 2 COOH; n is an integer greater than or equal to 1 and less than or equal to 1000, for example, may be an integer within the range of 1-100. In some embodiments of the present invention, n is an integer of 2, 3, 4, 5, 6, 7, 8, 9, 10.

[0051] Specifically, the ice control material can be designed as a compound of any of the following structures:

[0052]

[0053] As a specific embodiment of the present invention, during the molecular dynamics calculation process of the MD simulation, a V-rescale (modified Berendsen) temperature controller and a pressure controller adju...

Embodiment 1

[0057] (1) Compound molecular structure design:

[0058] Designs containing -[CH 2 The compound molecule of the repeating unit of -CHOH]- is obtained to obtain a molecular structure library including random and isotactic polyvinyl alcohol molecular models.

[0059] (2) MD simulation experiment

[0060] The affinity differences between atactic polyvinyl alcohol and isotactic polyvinyl alcohol for ice and water were predicted by MD simulation experiments.

[0061] a. MD simulations are all completed by GROMACS 5.1, and the water model is TIP4P / 2005, whose melting point is about 252.5K. The interaction parameters of PVA molecules are provided by the GROMOS54A7 force field, and the leapfrog integration algorithm is used, and the integration step is 2fs. The electrostatic interaction is calculated by the PME method, and the cut-off radius of the Coulomb interaction potential and the L-J interaction potential are both 1.0 nm. Temperature and pressure were regulated by V-rescale ...

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Abstract

The invention relates to a molecular design method of an ice control material. The method comprises the following steps: constructing a compound molecular structure library, wherein the compound molecules containing a hydrophilic group and an ice-affinity group; evaluating the spreading performance of each compound molecule on an ice-water interface by adopting molecular dynamics simulation (MD simulation); and screening out compound molecules with required ice affinity and water affinity. A mechanisms of the ice affinity and water affinity of an ice control material is proposed for the firsttime; MD simulation is introduced into molecular structure design of an ice control material; ice affinity and water affinity of the designed ice control material are simulated and evaluated by molecular dynamics, the ice control performance of the ice control material can be predicted, and structural optimization can be realized. An ice control mechanism and an MD simulation mode are combined, sothat the limitation that an existing ice control material can only be subjected to performance analysis and material screening through an experimental trial-and-error method in the research and development process of the existing ice control material is well solved, and a new thought of molecular structure design is provided.

Description

technical field [0001] The invention belongs to the technical field of materials, and in particular relates to a molecular design method of an ice control material. Background technique [0002] Cryopreservation refers to the preservation of biological materials at ultra-low temperature, which slows down or stops the metabolism and division of cells, and can continue to develop once the normal physiological temperature is restored. Since the technology came out, it has become one of the indispensable research methods in the field of natural science and has been widely used. In recent years, with the increase of life pressure, human fertility has shown a downward trend year by year, and more and more people pay attention to fertility preservation. The cryopreservation of human germ cells (sperm, oocyte), gonad tissue, etc. important means of fertility. In addition, as the world's population ages, the demand for cryopreservation of donated human-derived cells, tissues or org...

Claims

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Application Information

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IPC IPC(8): B01J19/00C08F8/12
CPCB01J19/00C08F8/12C08F118/08C08F116/18
Inventor 王健君金晟琳严杰乔杰闫丽盈李蓉
Owner 北京玳衲芈珂生物科技有限公司
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