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 …

FRET-based dynamic structural biology: Challenges, perspectives and an appeal for open-science practices

E Lerner, A Barth, J Hendrix, B Ambrose, V Birkedal… - Elife, 2021 - elifesciences.org
Single-molecule FRET (smFRET) has become a mainstream technique for studying
biomolecular structural dynamics. The rapid and wide adoption of smFRET experiments by …

Nanopore-based measurements of protein size, fluctuations, and conformational changes

P Waduge, R Hu, P Bandarkar, H Yamazaki… - ACS …, 2017 - ACS Publications
Proteins are structurally dynamic macromolecules, and it is challenging to quantify the
conformational properties of their native state in solution. Nanopores can be efficient tools to …

Decoding mammalian ribosome-mRNA states by translational GTPase complexes

S Shao, J Murray, A Brown, J Taunton… - Cell, 2016 - cell.com
In eukaryotes, accurate protein synthesis relies on a family of translational GTPases that pair
with specific decoding factors to decipher the mRNA code on ribosomes. We present …

[HTML][HTML] mRNA decoding in human is kinetically and structurally distinct from bacteria

M Holm, SK Natchiar, EJ Rundlet, AG Myasnikov… - Nature, 2023 - nature.com
In all species, ribosomes synthesize proteins by faithfully decoding messenger RNA (mRNA)
nucleotide sequences using aminoacyl-tRNA substrates. Current knowledge of the …

[HTML][HTML] A new understanding of the decoding principle on the ribosome

N Demeshkina, L Jenner, E Westhof, M Yusupov… - Nature, 2012 - nature.com
During protein synthesis, the ribosome accurately selects transfer RNAs (tRNAs) in
accordance with the messenger RNA (mRNA) triplet in the decoding centre. tRNA selection …

The future of molecular dynamics simulations in drug discovery

DW Borhani, DE Shaw - Journal of computer-aided molecular design, 2012 - Springer
Molecular dynamics simulations can now track rapid processes—those occurring in less
than about a millisecond—at atomic resolution for many biologically relevant systems. These …

[HTML][HTML] Head swivel on the ribosome facilitates translocation by means of intra-subunit tRNA hybrid sites

AH Ratje, J Loerke, A Mikolajka, M Brünner… - Nature, 2010 - nature.com
The elongation cycle of protein synthesis involves the delivery of aminoacyl-transfer RNAs to
the aminoacyl-tRNA-binding site (A site) of the ribosome, followed by peptide-bond …

Structural snapshots of actively translating human ribosomes

E Behrmann, J Loerke, TV Budkevich, K Yamamoto… - Cell, 2015 - cell.com
Macromolecular machines, such as the ribosome, undergo large-scale conformational
changes during their functional cycles. Although their mode of action is often compared to …

SMOG@ ctbp: simplified deployment of structure-based models in GROMACS

JK Noel, PC Whitford, KY Sanbonmatsu… - Nucleic acids …, 2010 - academic.oup.com
Molecular dynamics simulations with coarse-grained and/or simplified Hamiltonians are an
effective means of capturing the functionally important long-time and large-length scale …