From system modeling to system analysis: The impact of resolution level and resolution distribution in the computer-aided investigation of biomolecules

M Giulini, M Rigoli, G Mattiotti, R Menichetti… - Frontiers in Molecular …, 2021 - frontiersin.org
The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

How to fold intricately: using theory and experiments to unravel the properties of knotted proteins

SE Jackson, A Suma, C Micheletti - Current opinion in structural biology, 2017 - Elsevier
Highlights•Knotted proteins span diverse biological functions and cover∼ 1% of all PDB
entries.•Reaching their knotted native states requires a concerted series of folding …

Optimal coarse-grained site selection in elastic network models of biomolecules

P Diggins IV, C Liu, M Deserno… - Journal of chemical …, 2018 - ACS Publications
Elastic network models, simple structure-based representations of biomolecules where
atoms interact via short-range harmonic potentials, provide great insight into a molecule's …

The AAA+ protease ClpXP can easily degrade a 31 and a 52-knotted protein

EM Sivertsson, SE Jackson, LS Itzhaki - Scientific reports, 2019 - nature.com
Knots in proteins are hypothesized to make them resistant to enzymatic degradation by ATP-
dependent proteases and recent studies have shown that whereas ClpXP can easily …

Slipknotted and unknotted monovalent cation-proton antiporters evolved from a common ancestor

V Zayats, AP Perlinska, AI Jarmolinska… - PLoS computational …, 2021 - journals.plos.org
While the slipknot topology in proteins has been known for over a decade, its evolutionary
origin is still a mystery. We have identified a previously overlooked slipknot motif in a family …

Untangling the influence of a protein knot on folding

DT Capraro, PA Jennings - Biophysical journal, 2016 - cell.com
Entanglement and knots occur across all aspects of the physical world. Despite the common
belief that knots are too complicated for incorporation into proteins, knots have been …

Knotting and unknotting proteins in the chaperonin cage: Effects of the excluded volume

S Niewieczerzal, JI Sulkowska - PloS one, 2017 - journals.plos.org
Molecular dynamics simulations are used to explore the effects of chaperonin-like cages on
knotted proteins with very low sequence similarity, different depths of a knot but with a …

Hydrophobic confinement modulates thermal stability and assists knotting in the folding of tangled proteins

J Especial, A Nunes, A Rey, PFN Faísca - … Chemistry Chemical Physics, 2019 - pubs.rsc.org
There is growing support for the idea that the in vivo folding process of knotted proteins is
assisted by chaperonins, but the mechanism of chaperonin assisted folding remains elusive …

Computational methods in the study of self-entangled proteins: a critical appraisal

C Perego, R Potestio - Journal of Physics: Condensed Matter, 2019 - iopscience.iop.org
The existence of self-entangled proteins, the native structure of which features a complex
topology, unveils puzzling, and thus fascinating, aspects of protein biology and evolution …

Topology of polymer chains under nanoscale confinement

V Satarifard, M Heidari, S Mashaghi, SJ Tans… - Nanoscale, 2017 - pubs.rsc.org
Spatial confinement limits the conformational space accessible to biomolecules but the
implications for bimolecular topology are not yet known. Folded linear biopolymers can be …