Calculation simulation method for screening cosmetic functional components
A technology of functional ingredients and simulation methods, applied in the field of cosmetics manufacturing, can solve problems such as miss, waste of time, manpower, material resources and resources, and affect the development of enterprises
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[0047] Preliminary screening of ingredients with whitening efficacy by computational simulation.
[0048] Use Gromacs software (Gromacs is a commonly used software for performing molecular dynamics) to carry out molecular dynamics simulation, adopt GROMOS96 force field (GROMOS96 force field is a commonly used force field applicable to lipid membrane system), construct the ceramide containing, Stratum corneum stroma bilayer structure of long-chain fatty acids and cholesterol.
[0049] Azelaic Acid (C 9 h 16 o 4 ), arbutin (hydroquinone O-β-D-glucopyranoside, C 12 h 16 o 7 ), kojic acid (Kojic acid, C 6 h 6 o 4 ) are three functional molecules of cosmetics with whitening effect, and the GROMOS96 force field is used to construct their models, and these three functional molecules are put into the stratum corneum membrane.
[0050] Using v-rescale temperature control and Berendsen control pressure in the NPT ensemble (constant-temperature, constant-pressure ensemble), whic...
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