RNA structural dynamics as captured by molecular simulations: a comprehensive overview

J Sponer, G Bussi, M Krepl, P Banáš, S Bottaro… - Chemical …, 2018 - ACS Publications
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Frontiers in molecular dynamics simulations of DNA

A Pérez, FJ Luque, M Orozco - Accounts of chemical research, 2012 - ACS Publications
It has been known for decades that DNA is extremely flexible and polymorphic, but our
knowledge of its accessible conformational space remains limited. Structural data, primarily …

Parmbsc1: a refined force field for DNA simulations

I Ivani, PD Dans, A Noy, A Pérez, I Faustino… - Nature …, 2016 - nature.com
We present parmbsc1, a force field for DNA atomistic simulation, which has been
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …

Refinement of the Cornell et al. nucleic acids force field based on reference quantum chemical calculations of glycosidic torsion profiles

M Zgarbová, M Otyepka, J Sponer… - Journal of chemical …, 2011 - ACS Publications
We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force
field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 …

[HTML][HTML] Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions

SE Farr, EJ Woods, JA Joseph, A Garaizar… - Nature …, 2021 - nature.com
Liquid–liquid phase separation (LLPS) is an important mechanism that helps explain the
membraneless compartmentalization of the nucleus. Because chromatin compaction and …

Optimization of the CHARMM additive force field for DNA: Improved treatment of the BI/BII conformational equilibrium

K Hart, N Foloppe, CM Baker, EJ Denning… - Journal of chemical …, 2012 - ACS Publications
The B-form of DNA can populate two different backbone conformations: BI and BII, defined
by the difference between the torsion angles ε and ζ (BI= ε–ζ< 0 and BII= ε–ζ> 0). BI is the …

Martini coarse-grained force field: extension to DNA

JJ Uusitalo, HI Ingólfsson, P Akhshi… - Journal of chemical …, 2015 - ACS Publications
We systematically parameterized a coarse-grained (CG) model for DNA that is compatible
with the Martini force field. The model maps each nucleotide into six to seven CG beads and …

Structural, mechanical, and thermodynamic properties of a coarse-grained DNA model

TE Ouldridge, AA Louis, JPK Doye - The Journal of chemical physics, 2011 - pubs.aip.org
We explore in detail the structural, mechanical, and thermodynamic properties of a coarse-
grained model of DNA similar to that recently introduced in a study of DNA nanotweezers …

DNAshape: a method for the high-throughput prediction of DNA structural features on a genomic scale

T Zhou, L Yang, Y Lu, I Dror… - Nucleic acids …, 2013 - academic.oup.com
We present a method and web server for predicting DNA structural features in a high-
throughput (HT) manner for massive sequence data. This approach provides the framework …

Toward improved description of DNA backbone: revisiting epsilon and zeta torsion force field parameters

M Zgarbová, FJ Luque, J Sponer… - Journal of chemical …, 2013 - ACS Publications
We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al.
AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were …