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 …

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 …

Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome

J Aupič, J Borišek, SM Fica, WP Galej… - Nature …, 2023 - nature.com
Cleavage and formation of phosphodiester bonds in nucleic acids is accomplished by large
cellular machineries composed of both protein and RNA. Long thought to rely on a two …

Frontiers of metal-coordinating drug design

G Palermo, A Spinello, A Saha… - Expert opinion on drug …, 2021 - Taylor & Francis
Introduction: The occurrence of metal ions in biomolecules is required to exert vital cellular
functions. Metal-containing biomolecules can be modulated by small-molecule inhibitors …

Distinctive Formation of a DNA–Protein Cross-Link during the Repair of DNA Oxidative Damage: Insights into Human Disease from MD Simulations and QM/MM …

DJ Nikkel, SD Wetmore - Journal of the American Chemical …, 2023 - ACS Publications
Reactive oxygen species damage DNA and result in health issues. The major damage
product, 8-oxo-7, 8-dihydroguanine (8oG), is repaired by human adenine DNA glycosylase …

Dual-mode FEN1 activity detection based on Nt. BstNBI-induced tandem signal amplification

H Yang, C Wang, E Xu, W Wei, Y Liu, S Liu - Analytical Chemistry, 2021 - ACS Publications
Flap endonuclease 1 (FEN1) is a structure-specific nuclease that cleaves the 5′ single-
stranded protrusion (also known as 5′ flap) during Okazaki fragment processing. It is …

Establishing the catalytic and regulatory mechanism of RNA‐based machineries

J Borišek, J Aupič, A Magistrato - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Ribonucleoprotein (RNP)‐machineries are comprised of intricate networks of long
noncoding RNAs and proteins that allow them to actively participate in transcription, RNA …

Atomic-level mechanism of Pre-mRNA splicing in health and disease

J Borisek, L Casalino, A Saltalamacchia… - Accounts of Chemical …, 2020 - ACS Publications
Conspectus Intron removal from premature-mRNA (pre-mRNA splicing) is an essential part
of gene expression and regulation that is required for the production of mature, protein …

Who activates the nucleophile in ribozyme catalysis? An answer from the splicing mechanism of group II introns

L Casalino, G Palermo, U Rothlisberger… - Journal of the …, 2016 - ACS Publications
Group II introns are Mg2+-dependent ribozymes that are considered to be the evolutionary
ancestors of the eukaryotic spliceosome, thus representing an ideal model system to …

Molecular basis of RNA-driven ATP hydrolysis in DExH-box helicases

S Movilla, M Roca, V Moliner… - Journal of the American …, 2023 - ACS Publications
The spliceosome machinery catalyzes precursor messenger (pre-m) RNA splicing. In each
cycle, the spliceosome experiences massive compositional and conformational remodeling …