Nan Zhang1,2, Ming-Ru Li1,2, Hui-Ting Xu1,2, and Feng-Shou Zhang1,2,3*
1The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China 2China Beijing Radiation Center, Beijing 100875, China 3Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China
Abstract：Molecular dynamics simulations are performed to investigate the polymorphism and flexibility of DNA in water, ethylene glycol (EG) and ethanol (EA) solutions. DNA in EG resembles the structure of DNA in water exhibiting B-DNA. In contrast, the DNA is an A-DNA state in the EA. We demonstrate that one important cause of these A$\leftrightarrow$B state changes is the competition between hydration and direct cation coupling to the phosphate groups on DNA backbones. To DNA structural polymorphism, it is caused by competition between hydration and cation coupling to the base pairs on grooves. Unlike flexible DNA in water and EA, DNA is immobilized around the canonical structure in EG solution, eliminating the potential biological effects of less common non-canonical DNA sub-states.
. [J]. 中国物理快报, 2020, 37(8): 88701-.
Nan Zhang, Ming-Ru Li, Hui-Ting Xu, and Feng-Shou Zhang. Polymorphism and Flexibility of DNA in Alcohols. Chin. Phys. Lett., 2020, 37(8): 88701-.
Dans P D, Danilāne L, Ivani I, Dršata T, Lankaš F, Hospital A, Walther J, Pujagut R I, Battistini F, Gelpí J L, Lavery R and Orozco M 2016 Nucl. Acids Res.44 4052
[14]
Ivani I, Dans P D, Noy A, Pérez A, Faustino I, Hospital A, Walther J, Andrio P, Goni R, Balaceanu A, Portella G, Battistini F, Gelpí J L, González C, Vendruscolo M, Laughton C A, Harris S A, Case D A and Orozco M 2016 Nat. Methods13 55
[15]
Lavery R, Zakrzewska K, Beveridge D, Bishop T C, Case D A, Cheatham Lii T , Dixit S, Jayaram B, Lankas F, Laughton C, Maddocks J H, Michon A, Osman R, Orozco M, Perez A, Singh T, Spackova N and Sponer J 2010 Nucl. Acids Res.38 299
Pasi M, Maddocks J H, Beveridge D, Bishop T C, Case D A, Cheatham Lii T , Dans P D, Jayaram B, Lankas F, Laughton C, Mitchell J, Osman R, Orozco M, Pérez A, Petkevičiūtė D, Spackova N, Sponer J, Zakrzewska K and Lavery R 2014 Nucl. Acids Res.42 12272
2020, Vol. 37 
