标题:The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs
作者:Han, Ying; Li, Dejie
作者机构:[Han, Ying] Shandong Univ, Natl Engn Res Ctr Colloidal Mat, Jinan 250100, Shandong, Peoples R China.; [Han, Ying] Shandong Univ, Sch Chem & Chem Eng 更多
通讯作者:Li, DJ
通讯作者地址:[Li, DJ]Shandong Normal Univ, Collaborat Innovat Ctr Functionalized Probes Chem, Shandong Prov Key Lab Clean Prod Fine Chem,Minist, Coll Chem Chem Eng 更多
来源:JOURNAL OF MOLECULAR MODELING
出版年:2019
卷:25
期:2
DOI:10.1007/s00894-019-3926-6
关键词:Proton-transfer; Guanine-cytosine; Metal-organic frameworks; Charge
摘要:Metal-organic frameworks (MOFs) can be decomposed into various fragments, including negative/positive charges, Zn+ or Cu2+ when used as drug delivery materials. To evaluate the safety of MOFs, different mechanisms of intermolecular proton-transfer in guanine-cytosine (GC) base pair under the influence of such fragments were investigated by density functional theory methods. In a vacuum, calculation results show that an excess electron assists proton transfer in the anionic GC radical, and a hole assists proton transfer in the cationic GC radical with small energy barriers. The mechanism for Zn+-GC transfer is that the located hole assists proton transfer from G to C. All proton-transfers of Cu2+-GC become spontaneous with stable proton-transferred structures, and the driving force is the Cu2+ due to its electrostatic and oxidative effects. However, in a micro-water environment, the average energy barrier of all proton-transfer processes increases by 2.8 kcal mol(-1) because of the redistribution of charges. Water molecules play a very important role in buffering, and the influence of fragments on intermolecular proton-transfer processes of GC is reduced.
收录类别:SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85060236222&doi=10.1007%2fs00894-019-3926-6&partnerID=40&md5=6664b9a0c05cd66557c2205680136194
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