[HTML][HTML] Multiscale modelling of chromatin organisation: resolving nucleosomes at near-atomistic resolution inside genes

J Huertas, EJ Woods, R Collepardo-Guevara - Current Opinion in Cell …, 2022 - Elsevier
The three-dimensional organisation of the genome modulates biological processes and is,
in turn, transformed by the activity in the nucleus. Not surprisingly, understanding how the …

Multiscale simulations of DNA from electrons to nucleosomes

JH Maddocks, PD Dans, TH Cheatham III, S Harris… - Biophysical …, 2024 - Springer
Abstract This editorial for Volume 16, Issue 3 of Biophysical Reviews highlights the three-
dimensional structural and dynamic information encoded in DNA sequences and introduces …

MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution

MV Neguembor, JP Arcon, D Buitrago… - Nature structural & …, 2022 - nature.com
The linear sequence of DNA provides invaluable information about genes and their
regulatory elements along chromosomes. However, to fully understand gene function and …

[HTML][HTML] cgNA+ web: A visual interface to the cgNA+ sequence-dependent statistical mechanics model of double-stranded nucleic acids

R Sharma, AS Patelli, L De Bruin… - Journal Of Molecular …, 2023 - Elsevier
The sequence-dependent statistical mechanics of double-stranded nucleic acid, or dsNA, is
believed to be essential in its biological functions. In turn, the equilibrium statistical …

Sequence-dependent properties of the RNA duplex

F Battistini, A Sala, A Hospital… - Journal of Chemical …, 2023 - ACS Publications
Sequence-dependent properties of the DNA duplex have been accurately described using
extensive molecular dynamics simulations. The RNA duplex meanwhile─ which is typically …

How acidic amino acid residues facilitate DNA target site selection

KA Hossain, M Kogut, J Słabońska… - Proceedings of the …, 2023 - National Acad Sciences
Despite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly
participate in the base readout, with a strong preference for cytosine. In fact, in the solved …

BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations

G Bayarri, P Andrio, A Hospital, M Orozco… - Nucleic Acids …, 2022 - academic.oup.com
Abstract We present BioExcel Building Blocks Workflows, a web-based graphical user
interface (GUI) offering access to a collection of transversal pre-configured biomolecular …

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 …

Sequence-specific structural features and solvation properties of transcription factor binding DNA motifs: insights from molecular dynamics simulation

P Patra, YQ Gao - The Journal of Physical Chemistry B, 2022 - ACS Publications
Sequence-specific recognition of transcription factor (TF) binding motifs in the target site of
DNA over the vast amount of non-target DNA is of primary importance for the transcriptional …

The impact of sequence periodicity on DNA mechanics: investigating the origin of A-tract's curvature

T Gardasevic, A Noy - Nanoscale, 2024 - pubs.rsc.org
Periodic sequences in phase with DNA helical shape are prevalent in genomes due to their
capacity to modulate DNA elasticity on a global scale. However, how this occurs is not well …