Progress in understanding the molecular basis of some important cellular processes is rather slow due to the lack of knowledge of forces that drive folding of G-quadruplex structures in guanine rich DNA sequences. In the current work, we performed a comprehensive global thermodynamic analysis of calorimetric and spectroscopic data obtained on monitoring the folding/unfolding of human telomeric DNA induced by changes of temperature and/or salt concentration. We show that unfolding of human telomeric DNA may be described as a monomolecular equilibrium process that involves thermodynamically distinguishable folded, intermediate, and unfolded state. Our results represent the first experimental support of the theoretically predicted sequential unfolding/folding mechanism of human telomeric DNA.
COBISS.SI-ID: 36015365
We present first explicit water molecular dynamics simulations of solutions of aliphatic 3,3- and 6,6- ionene oligocations neutralized with (i) fluoride, chloride, bromide, or iodide counterions, respectively. The SPC/E model was used to describe water molecules. We showed that counterions residing in the vicinity of the oligoion exchange rapidly with those in the bulk solution, with the frequency depending on the nature of the counterion and on the charge density of the oligoion. We calculated the average residence times of the various counterion species to the oligoions and proposed the model which divides the counterions into “free” and “bound” and calculated the fraction of “free” counterions. Simulation results are discussed in light of our recent measurements of thermodynamic and transport properties of aqueous ionene solutions.
COBISS.SI-ID: 36050437
The paper, which was published in Journal of Physical Chemistry B (2012, 116 (21), pp. 6177-6186; [COBISS.SI-ID 36007173]), is describing a simple analytical theory of hydrophobic hydration. The theory correctly descibes all the major features of the hydrophobic effect. The paper was listed among 5 most read articles of the second and third quarter of the year 2012 in the journal. The Journal of Physical Chemisty B, with SCI 3.696, is ranked to be in the top quarter among physical chemistry journals, and publishes approximately 6000 papers per year.
COBISS.SI-ID: 36007173