[1]董雷刚,杨 应,黄筱珂,等.水溶液环境下赖氨酸钠配合物手性转变的理论研究[J].江西师范大学学报(自然科学版),2023,(03):227-236.[doi:10.16357/j.cnki.issn1000-5862.2023.03.02]
　DONG Leigang,YANG Ying,HUANG Xiaoke,et al.The Theoretical Study on the Chiral Flip of Lysine Na+ Complex in Aqueous Solution[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(03):227-236.[doi:10.16357/j.cnki.issn1000-5862.2023.03.02]
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水溶液环境下赖氨酸钠配合物手性转变的理论研究()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2023年03期
页码:
227-236
栏目:
出版日期:
2023-05-25

文章信息/Info

Title:
The Theoretical Study on the Chiral Flip of Lysine Na+ Complex in Aqueous Solution
文章编号:
1000-5862(2023)03-0227-10
作者:
董雷刚1; 杨 应2; 黄筱珂3; 李 鹤2; 赵丽红4; 姜春旭2*; 王佐成2*
(1.白城师范学院计算机科学学院,吉林 白城 137000; 2.白城师范学院理论计算中心,吉林 白城 137000; 3.前郭县第三中学物理组,吉林 松原 138000; 4.白城医学高等专科学校药学院,吉林 白城 137000)
Author(s):
DONG Leigang1; YANG Ying2; HUANG Xiaoke3; LI He2; ZHAO Lihong7; JIANG Chunxu2*; WANG Zuocheng2*
(1.College of Computer Science,Baicheng Normal University,Baicheng Jilin 137000,China; 2.Collenge of Computer Science, Baicheng Normal University,Baicheng Jilin 137000,China; 3.Physics Group of No.3 Middle School,Songyuan Jilin 138000,China; 4.Department os Basic Medicine,Baicheng Medical College,Baicheng Jilin 137000,China)
关键词:
赖氨酸;  钠离子;  密度泛函理论;  溶剂效应;  过渡态;  自由能垒
Keywords:
lysine;  sodion(Na+);  density functional theory;  solvent effect;  transition state;  free energy barrier
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.03.02
文献标志码:
A
摘要:
该文采用密度泛函理论(DFT)的M06-2X方法和MN15方法,结合处理溶剂效应的SMD模型方法,研究在水溶液环境下赖氨酸钠配合物(Lys·Na+)的手性转变.研究结果发现:Lys·Na+的手性转变反应可在3个通道上实现,它们分别是α-H以羰基O为桥迁移、α-H迁移到羰基O后氨基N上的H再向α-C迁移以及α-H以氨基N为桥迁移.计算结果表明:α-H以氨基N为桥迁移的反应通道最具优势,在隐性水溶剂效应下该通道的自由能垒为221.6 kJ·mol-1,水簇的作用使该能垒降为115.6～119.0 kJ·mol-1.研究结果表明:Lys·Na+在水溶液环境下的手性转变很缓慢,其用于生命体同补赖氨酸和钠离子比较安全.
Abstract:
The chiral flip of Lysine Na+ complex(Lys·Na+)in aqueous solution is studied by using M06-2X and MN15 methods based on DFT(density functional theory)and SMD model method to deal with solvent effect.The study finds that chiral flip reaction of Lys·Na+ can be achieved in three channels that α-H uses carbonyl O atom as bridge, amino group H transfers to α-C after the α-H transferring to carbonyl O atom and α-H uses amino group N as bridge.The calculation shows that the reaction channel of α-H uses amino group N as bridge.The calculation shows that the reaction channel of transfers with amino group N as bridge has the most advantage,its free energy barrier is 221.6 kJ·mol-1 under the effect of recessive solvent,and the barrier can be reduced to between 115.6 and 119.0 kJ·mol-1 under the effect of water clusters.According to the research results,the chiral flipping process of Lys·Na+ is very slow in aqueous solution, and it is relatively safe to be used to supply Lys and Na+ for life simultaneously.

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备注/Memo

备注/Memo:
收稿日期:2023-03-10
基金项目:吉林省自然科学基金(YDZJ202201ZYTS666,20160101308C),白城医学高等专科学校科研平台重点课(BYKPT202207)和白城医学高等专科学校高层次人才团队建设课题(BCYZ20220408)资助项目.
作者简介:董雷刚(1982—),男,河北正定人,副教授,博士,主要从事智能计算研究.E-mail: Lgdong010@163.com
通信作者:姜春旭(1988—),男,吉林靖宇人,副教授,博士,主要从事计算机应用化学研究.E-mail:115721119@qq.com
王佐成(1963—),男,吉林蛟河人,教授,主要从事计算化学研究.E-mail:wangzc188@163.com
更新日期/Last Update: 2023-05-25