A Molecular Design Method for Ice Control Materials
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A molecular design and molecular technology, applied in the field of materials, can solve problems such as low efficiency and heavy workload, and achieve the effect of structure optimization, development and application promotion
Active Publication Date: 2022-03-25
北京玳衲芈珂生物科技有限公司
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This R&D path has low efficiency and heavy workload
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specific Embodiment approach
[0048] As a specific embodiment of the present invention, the ice control material may contain a compound of the following structure:
[0049]
[0050] Wherein, R is selected from substituted or unsubstituted alkyl, and the substituent 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, and may be, for example, an integer within the range of 1 to 100. In some embodiments of the 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, the MD simulation uses a V-rescale (modified Berendsen) temperature controller and a pressure controller to adjust the temperature and pressure during the molecula...
Embodiment 1
[0057] (1) Compound molecular structure design:
[0058] Designed to contain -[CH 2 -CHOH]- compound molecule of the repeating unit to obtain a molecular structure library including random and isotactic polyvinyl alcohol molecular models.
[0059] (2) MD simulation experiment
[0060] The differences in the affinities of atactic polyvinyl alcohol and isotactic polyvinyl alcohol for ice and water were predicted by MD simulation experiments.
[0061] a. MD simulations are all done by GROMACS 5.1, and the water model is TIP4P / 2005, and its melting point is about 252.5K. The interaction parameters of the PVA molecules were provided by the GROMOS54A7 force field, and the leapfrog integration algorithm was used with an integration step size of 2 fs. The electrostatic interactions were calculated by the PME method, and the cut-off radius of both the Coulomb potential and the L-J potential was 1.0 nm. Temperature and pressure are regulated by V-rescale (modified Berendsen) tempera...
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Abstract
The invention relates to a molecular design method for ice-controlling materials, comprising: constructing a molecular structure library of compounds, the compound molecules containing hydrophilic groups and ice-loving groups; using molecular dynamics simulation (MD simulation) to evaluate the stability of each compound molecule on ice Spreading performance of water two-phase interface; screening out compound molecules with desired ice affinity and water affinity. The present invention proposes the mechanism of the ice affinity and hydrophilicity of the ice control material for the first time, introduces MD simulation into the molecular structure design of the ice control material, and evaluates the ice affinity and water affinity of the designed ice control material through molecular dynamics simulation. Affinity, to predict the ice control performance of ice control materials, and to achieve structural optimization. By combining the ice control mechanism with MD simulation, the present invention solves the limitation that the current research and development of ice control materials can only use the "trial and error method" to analyze the performance of existing materials and screen materials, and provides A new idea of molecular structure design.
Description
technical field [0001] The invention belongs to the technical field of materials, and in particular relates to a molecular design method for ice-controlling materials. Background technique [0002] Cryopreservation refers to the preservation of biological materials under ultra-low temperature, which slows down or stops cell metabolism and division, and can continue to develop once the normal physiological temperature is restored. Since its inception, this technology has become one of the indispensable research methods in the field of natural sciences and has been widely used. In recent years, with the increase of life pressure, human fertility has been declining year by year, and fertility preservation has attracted more and more attention. The cryopreservation of human germ cells (sperm, oocytes), gonadal tissue, etc. important means of fertility. In addition, as the world's population ages, the need for cryopreservation of donated human-derived cells, tissues or organs f...
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