119th General Meeting of the KCS

Type Poster Presentation
Area 물리화학
Room No. 포스터발표장
Time 4월 20일 (목요일) 11:00~12:30
Code PHYS.P-51
Subject Water and Ion Effects on the Stability of Human Telomeric DNA G-quadruplexes by Molecular Dynamics Simulations and Solvation Thermodynamics Analyses
Authors 이진경, 함시현*
숙명여자대학교 화학과, Korea
Abstract Specific guanine-rich regions in DNA called G-quadruplexes, which are of recent biological interest since they are considered as potential anticancer drug targets. While several different topologies (parallel propeller, antiparallel basket, mixed-hybrid 1 and mixed-hybrid 2) of Human telomeric G-quadruplexes depend on environmental factors, the relative stability of those structures remains elusive. Here we investigate the molecular origin on the stability of Human telomeric G-quadruplexes to know the conformational preference, with molecular dynamics simulations. The effect of ions (Na+, K+) upon complexation in water is also quantified by the solvation free energy calculations based on the integral-equation theory. Thereby, we discuss the conformational preference and the effect of solution upon Human telomeric G-quadruplexes.
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