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A method to modulate the segregation ability of cysteine ​​molecules by applying strain

A technology for the separation of cysteine ​​and molecules, which is applied in chemical instruments and methods, and other chemical processes, can solve the problems of insufficient ability to separate chiral amino acids, and achieve the effects of enhanced step surface activity, enhanced separation ability, and simple methods

Active Publication Date: 2021-09-03
NANJING UNIV OF SCI & TECH
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  • Application Information

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Problems solved by technology

[0005] In view of the deficiencies in the prior art, the purpose of the present invention is to provide a method for regulating the separation ability of cysteine ​​molecules by applying strain, so as to solve the problem of insufficient separation ability of traditional pure metal substrates for chiral amino acids

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  • A method to modulate the segregation ability of cysteine ​​molecules by applying strain
  • A method to modulate the segregation ability of cysteine ​​molecules by applying strain
  • A method to modulate the segregation ability of cysteine ​​molecules by applying strain

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Embodiment Construction

[0019] The preferred embodiments of the present invention will be described in detail below in conjunction with the accompanying drawings.

[0020] (1) Using the Materials Studio software, according to the principle of mirror symmetry, the left and right symmetrical cysteine ​​isomer molecules are constructed, such as figure 1 shown. Using the first principle calculation, using PBE+vdw surf , where the convergence precision for energy and force is set to 10 -5 and 10 -4 , and use a 3*3*3 k-point grid, and then use VASP software to optimize its structure.

[0021] (2) Use the Materials Studio software to directly import the Au unit cell structure, change the crystal plane index of the unit cell to (532) and add A vacuum layer builds a 1 x 1 unit cell, such as figure 2 shown. Using the first principle calculation, using PBE+vdw surf , where the convergence precision for energy and force is set to 10 -5 and 10 -4 , and use a 7*7*1 k-point grid, and then use VASP softwa...

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Abstract

The invention discloses a method for regulating the separation ability of cysteine ​​molecules by applying strain. The steps include: first cutting out (532) surfaces in Au crystal cells, and constructing left and right-handed cysteines according to the principle of mirror symmetry Molecules were optimized separately; after the optimized cysteine ​​enantiomers were adsorbed on the optimized Au(532) surface, the structure of the overall system was optimized to calculate the total energy of each system and determine the optimal Stable adsorption configuration; finally, strain is uniformly applied to the surface of Au(532) along the horizontal and vertical directions and the structure is optimized. Energy; the difference between the total energy of left-handed and right-handed cysteine ​​molecular adsorption systems under different strain conditions is obtained to obtain the corresponding ΔE. The invention regulates the separation ability of cysteine ​​isomers by applying strain to the Au(532) surface, and the separation ability is 33% higher than that of the pure gold surface when 2% tensile strain is applied.

Description

technical field [0001] The invention relates to the field of adsorbing organic molecules on metal surfaces, in particular to a method for regulating the separation ability of cysteine ​​molecules by applying strain. Background technique [0002] Chirality exists widely in nature and is a fundamental feature of life processes. The two isomers of chiral molecules usually show distinct biological activities, where the left-handed molecule is beneficial to the human body and the right-handed one is harmful to the human body. This is because human beings are living organisms composed of left-handed amino acids, which cannot metabolize right-handed molecules well, so taking medicines containing right-handed molecules will become a burden and even cause damage to living organisms. L-cysteine ​​(L-cysteine) is often used in the treatment of skin damage and liver damage, but D-cysteine ​​(D-cysteine) can interfere with cell activities and damage health. Therefore, it is particularl...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): B01J20/22B01J20/29B01J20/30
CPCB01J20/223B01J20/29
Inventor 刘伟李猛李爽杨沙苏桂荣
Owner NANJING UNIV OF SCI & TECH