Preprint Article Version 1 This version is not peer-reviewed

An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids

Version 1 : Received: 23 March 2018 / Approved: 25 March 2018 / Online: 25 March 2018 (16:14:27 CEST)

A peer-reviewed article of this Preprint also exists.

Locatelli, E.; Rovigatti, L. An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids. Polymers 2018, 10, 447. Locatelli, E.; Rovigatti, L. An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids. Polymers 2018, 10, 447.

Journal reference: Polymers 2018, 10, 447
DOI: 10.3390/polym10040447

Abstract

We present a numerical study in which large-scale bulk simulations of self-assembled DNA constructs have been carried out with a realistic coarse-grained model. The investigation aims at obtaining a precise, albeit numerically demanding, estimate of the free energy for such systems. We then, in turn, use these accurate results to validate a recently proposed theoretical approach that builds on a liquid-state theory, the Wertheim theory, to compute the phase diagram of all-DNA fluids. This hybrid theoretical/numerical approach, based on the lowest order virial expansion and a nearest-neighbor DNA model, can provide, in an undemanding way, a thermodynamic description of DNA associating fluids that is in semi-quantitative agreement with experiments. We show that the predictions of such scheme are as accurate as the ones obtained with more sophisticated methods. We also demonstrate the flexibility of the approach by incorporating non-trivial additional contributions that go beyond the nearest-neighbor model to compute the DNA hybridization free energy.

Subject Areas

DNA; DNA nanotechnology; patchy particles; Wertheim theory; thermodynamic integration; phase coexistence

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