Multiscale simulation of DNA

PD Dans, J Walther, H Gómez, M Orozco - Current opinion in structural …, 2016 - Elsevier
Highlights•We describe the most recent methods to study DNA from electrons to
chromosomes.•Methods were classified as: electronic, atomistic, coarse grained, and …

Factors and methods to modulate DNA hybridization kinetics

KL Wong, J Liu - Biotechnology journal, 2021 - Wiley Online Library
DNA oligonucleotides are widely used in a diverse range of research fields from analytical
chemistry, molecular biology, nanotechnology to drug delivery. In these applications, DNA …

Determining sequence-dependent DNA oligonucleotide hybridization and dehybridization mechanisms using coarse-grained molecular simulation, markov state …

MS Jones, B Ashwood, A Tokmakoff… - Journal of the …, 2021 - ACS Publications
A robust understanding of the sequence-dependent thermodynamics of DNA hybridization
has enabled rapid advances in DNA nanotechnology. A fundamental understanding of the …

Structure, stability and specificity of the binding of ssDNA and ssRNA with proteins

A Pal, Y Levy - PLoS computational biology, 2019 - journals.plos.org
Recognition of single-stranded DNA (ssDNA) or single-stranded RNA (ssRNA) is important
for many fundamental cellular functions. A variety of single-stranded DNA-binding proteins …

Coarse-grained simulation of DNA using LAMMPS: An implementation of the oxDNA model and its applications

O Henrich, YA Gutiérrez Fosado, T Curk… - The European Physical …, 2018 - Springer
During the last decade coarse-grained nucleotide models have emerged that allow us to
study DNA and RNA on unprecedented time and length scales. Among them is oxDNA, a …

Sequence-dependent three interaction site model for single-and double-stranded DNA

D Chakraborty, N Hori, D Thirumalai - Journal of chemical theory …, 2018 - ACS Publications
We develop a robust coarse-grained model for single-and double-stranded DNA by
representing each nucleotide by three interaction sites (TIS) located at the centers of mass of …

Characterizing the motion of jointed DNA nanostructures using a coarse-grained model

R Sharma, JS Schreck, F Romano, AA Louis… - ACS …, 2017 - ACS Publications
As detailed structural characterizations of large complex DNA nanostructures are hard to
obtain experimentally, particularly if they have substantial flexibility, coarse-grained …

Computational modeling of DNA 3D structures: From dynamics and mechanics to folding

ZC Mu, YL Tan, J Liu, BG Zhang, YZ Shi - Molecules, 2023 - mdpi.com
DNA carries the genetic information required for the synthesis of RNA and proteins and
plays an important role in many processes of biological development. Understanding the …

Coarse-grained simulations complemented by atomistic molecular dynamics provide new insights into folding and unfolding of human telomeric G-quadruplexes

P Stadlbauer, L Mazzanti, T Cragnolini… - Journal of Chemical …, 2016 - ACS Publications
G-quadruplexes are the most important noncanonical DNA architectures. Many quadruplex-
forming sequences, including the human telomeric sequence d (GGGTTA) n, have been …

CGeNArate: a sequence-dependent coarse-grained model of DNA for accurate atomistic MD simulations of kb-long duplexes

D Farré-Gil, JP Arcon, CA Laughton… - Nucleic Acids …, 2024 - academic.oup.com
We present CGeNArate, a new model for molecular dynamics simulations of very long
segments of B-DNA in the context of biotechnological or chromatin studies. The developed …