RNA structural dynamics as captured by molecular simulations: a comprehensive overview
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 …
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
Frontiers in molecular dynamics simulations of DNA
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 …
knowledge of its accessible conformational space remains limited. Structural data, primarily …
Parmbsc1: a refined force field for DNA simulations
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 …
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 …
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
Liquid–liquid phase separation (LLPS) is an important mechanism that helps explain the
membraneless compartmentalization of the nucleus. Because chromatin compaction and …
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 …
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 …
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
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 …
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
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 …
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 …
AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were …