TY - JOUR

T1 - Some Features of Surfactant Organization in DNA Solutions at Various NaCl Concentrations

AU - Silanteva, Irina A.

AU - Komolkin, Andrei

AU - Mamontova, Veronika V.

AU - Vorontsov-Velyaminov, Pavel N.

AU - Santer, Svetlana

AU - Kasyanenko, Nina A.

PY - 2020/7/28

Y1 - 2020/7/28

N2 - The photosensitive azobenzene-containing surfactant C-4-Azo-OC(6)TMAB is a promising agent for reversible DNA packaging in a solution. The simulation of the trans-isomer surfactant organization into associates in a solution with and without salt as well as its binding to DNA at different NaCl concentrations was carried out by molecular dynamics. Experimental data obtained by spectral and hydrodynamic methods were used to verify the results of simulation. It was shown that head-to-tail aggregates with close to antiparallel orientation of surfactant molecules were formed at certain NaCl and surfactant concentrations (below critical micelle concentration). Such aggregates have two positively charged ends, and therefore, they can be attracted to negatively charged DNA phosphates far located along the chain, as well as those that belong to different molecules. This contributes to the formation of intermolecular DNA-DNA contacts, and this way, the experimentally observed precipitation of DNA can be explained.

AB - The photosensitive azobenzene-containing surfactant C-4-Azo-OC(6)TMAB is a promising agent for reversible DNA packaging in a solution. The simulation of the trans-isomer surfactant organization into associates in a solution with and without salt as well as its binding to DNA at different NaCl concentrations was carried out by molecular dynamics. Experimental data obtained by spectral and hydrodynamic methods were used to verify the results of simulation. It was shown that head-to-tail aggregates with close to antiparallel orientation of surfactant molecules were formed at certain NaCl and surfactant concentrations (below critical micelle concentration). Such aggregates have two positively charged ends, and therefore, they can be attracted to negatively charged DNA phosphates far located along the chain, as well as those that belong to different molecules. This contributes to the formation of intermolecular DNA-DNA contacts, and this way, the experimentally observed precipitation of DNA can be explained.

KW - MOLECULAR-DYNAMICS SIMULATION

KW - THERMODYNAMICS

KW - CONDENSATION

KW - MICELLES

UR - http://www.scopus.com/inward/record.url?scp=85088867194&partnerID=8YFLogxK

U2 - 10.1021/acsomega.0c01850

DO - 10.1021/acsomega.0c01850

M3 - статья

VL - 5

SP - 18234

EP - 18243

JO - ACS Omega

JF - ACS Omega

SN - 2470-1343

IS - 29

ER -