A primer on the oxDNA model of DNA: when to use it, how to simulate it and how to interpret the results

A Sengar, TE Ouldridge, O Henrich… - Frontiers in Molecular …, 2021 - frontiersin.org
The oxDNA model of Deoxyribonucleic acid has been applied widely to systems in biology,
biophysics and nanotechnology. It is currently available via two independent open source …

Identifying physical causes of apparent enhanced cyclization of short DNA molecules with a coarse-grained model

RM Harrison, F Romano, TE Ouldridge… - Journal of chemical …, 2019 - ACS Publications
DNA cyclization is a powerful technique to gain insight into the nature of DNA bending.
While the wormlike chain model provides a good description of small to moderate bending …

Overtwisting induces polygonal shapes in bent DNA

M Caraglio, E Skoruppa, E Carlon - The Journal of chemical physics, 2019 - pubs.aip.org
By combining analytical results and simulations of various coarse-grained models, we
investigate the minimal energy shape of DNA minicircles which are torsionally constrained …

Influence of DNA sequence on the structure of minicircles under torsional stress

Q Wang, RN Irobalieva, W Chiu, MF Schmid… - Nucleic acids …, 2017 - academic.oup.com
The sequence dependence of the conformational distribution of DNA under various levels of
torsional stress is an important unsolved problem. Combining theory and coarse-grained …

Strongly bent double-stranded DNA: reconciling theory and experiment

AV Drozdetski, A Mukhopadhyay, AV Onufriev - Frontiers in physics, 2019 - frontiersin.org
The strong bending of polymers is poorly understood. We propose a general quantitative
framework of polymer bending that includes both the weak and strong bending regimes on …

Sequence-dependent kink formation in short DNA loops: theory and molecular dynamics simulations

G Park, MK Cho, YJ Jung - Journal of Chemical Theory and …, 2021 - ACS Publications
Kink formation is essential in highly bent DNA complexed with gene regulatory proteins such
as histones to release the bending stress stored within the DNA duplex. Local opening of the …

Evaluating the role of coherent delocalized phonon-like modes in DNA cyclization

LB Alexandrov, KØ Rasmussen, AR Bishop… - Scientific reports, 2017 - nature.com
The innate flexibility of a DNA sequence is quantified by the Jacobson-Stockmayer's J-factor,
which measures the propensity for DNA loop formation. Recent studies of ultra-short DNA …

Coarse-grained simulations of DNA reveal angular dependence of sticky-end binding

NM Gravina, JC Gumbart, HD Kim - The Journal of Physical …, 2021 - ACS Publications
Annealing between sticky ends of DNA is an intermediate step in ligation. It can also be
utilized to program specific binding sites for DNA tile and origami assembly. This reaction is …

Structural landscape of the transition from an ssDNA dumbbell plus its complementary hairpin to a dsDNA microcircle via a kissing loop intermediate

A Mills, F Gago - Molecules, 2021 - mdpi.com
The experimental construction of a double-stranded DNA microcircle of only 42 base pairs
entailed a great deal of ingenuity and hard work. However, figuring out the three …

Computational simulation of adapter length-dependent lasso probe capture efficiency

J Liu, S Shukor, S Li, A Tamayo, L Tosi, B Larman… - Biomolecules, 2019 - mdpi.com
Multiplexed cloning of long DNA sequences is a valuable technique in many biotechnology
applications, such as long-read genome sequencing and the creation of open reading frame …