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Multi-shell model of ion-induced nucleic acid condensation
Igor S. Tolokh, Aleksander Drozdetski, Lois Pollack +2
We present a semi-quantitative model of condensation of short nucleic acid (NA) duplexes induced by tri-valent cobalt(III) hexammine (CoHex) ions. The model is based on partitionin…
Understanding Nucleic Acid Structural Changes by Comparing Wide-Angle X-ray Scattering (WAXS) Experiments to Molecular Dynamics Simulations
Suzette A. Pabit, Andrea M. Katz, Igor S. Tolokh +4
Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known com…
The role of correlation and solvation in ion interactions with B-DNA
Maria L. Sushko, Dennis G. Thomas, Suzette A. Pabit +3
The ionic atmospheres around nucleic acids play important roles in biological function. Large-scale explicit solvent simulations coupled to experimental assays such as anomalous sm…
Accurate Evaluation of Charge Asymmetry in Aqueous Solvation
Abhishek Mukhopadhyay, Igor S. Tolokh, Alexey V. Onufriev
Charge hydration asymmetry (CHA)--a characteristic dependence of hydration free energy on the sign of the solute charge--quantifies the asymmetric response of water to electric fie…