膜科学与技术

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Experimental studies and molecular dynamics simulation of traditional Chinese medicine "solution structure" which oriented membrane process

Authors： LI bo1，GUO Liwei1，WU mianhua2

Units： 1. Key Laboratory of Separation Engineering for Chinese Medicine Compound, Nanjing University of Chinese Medicine，Nanjing，Jiangsu 210029；

KeyWords： Berberine；Solution structure；Molecular dynamics simulation；interaction；Nanoparticles

ClassificationCode：O631，O648.121

year,volume(issue):pagination： 2014,34(3):37-42

Abstract：

Using computer simulation technology for the solution structure of the molecular dynamics simulation, and with the LM10 nanoparticle analyzer。 the experimental results with theoretical values interlinked. It is found that there are a lot of nanoparticles in berberine solution，berberine solution‘s "solution structure" was obtained in Computer simulation diagram, and the interaction between the berberine and water molecules was calculated，In general, only 50 ~ 100 water molecules around small molecule effective substances will have their interaction with water. This part can provide theoretical basis for membrane technology applying to TCM extracts concentrating.

Funds：

国家自然科学基金(30873449, 30973950，81274096)；江苏省科技厅产学研联合创新资金—前瞻性研究项目（BY2012036）；江苏省科技厅自然科学基金（BK2012855）；江苏省博士后科研资助计划（1301133C）

AuthorIntro：

李博(1984-)，男，南京中医药大学博士后，从事以膜技术为主体的中药复方分离工程研究，E-mail：zodlee@163.com

Reference：

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