Fast protein folding kinetics

H Gelman, M Gruebele - Quarterly Reviews of Biophysics, 2014 - cambridge.org
Fast-folding proteins have been a major focus of computational and experimental study
because they are accessible to both techniques: they are small and fast enough to be …

Atomic-level description of ubiquitin folding

S Piana, K Lindorff-Larsen, DE Shaw - Proceedings of the National …, 2013 - pnas.org
Equilibrium molecular dynamics simulations, in which proteins spontaneously and
repeatedly fold and unfold, have recently been used to help elucidate the mechanistic …

Threading single proteins through pores to compare their energy landscapes

P Tripathi, A Firouzbakht, M Gruebele… - Proceedings of the …, 2022 - pnas.org
Translocation of proteins is correlated with structural fluctuations that access conformational
states higher in free energy than the folded state. We use electric fields at the solid-state …

Molecular dynamics simulations reveal orientation-dependent nanotoxicity of black phosphorene toward dimeric proteins

TK Mukhopadhyay, A Ghosh… - ACS Applied Nano …, 2021 - ACS Publications
Phosphorene, a monolayer of elemental phosphorus, has emerged as one of the most
significant two-dimensional (2D) atomic crystals in the post-graphene era, as a potential …

Microsecond folding experiments and simulations: a match is made

MB Prigozhin, M Gruebele - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
For the past two decades, protein folding experiments have been speeding up from the
second or millisecond time scale to the microsecond time scale, and full-atom simulations …

Misplaced helix slows down ultrafast pressure-jump protein folding

MB Prigozhin, Y Liu, AJ Wirth, S Kapoor… - Proceedings of the …, 2013 - pnas.org
Using a newly developed microsecond pressure-jump apparatus, we monitor the refolding
kinetics of the helix-stabilized five-helix bundle protein λ* YA, the Y22W/Q33Y/G46, 48A …

Structural characterization of λ-repressor folding from all-atom molecular dynamics simulations

Y Liu, J Strümpfer, L Freddolino… - The journal of …, 2012 - ACS Publications
The five-helix bundle λ-repressor fragment is a fast-folding protein. A length of 80 amino acid
residues puts it on the large end among all known microsecond folders, and its size poses a …

Critical phenomena in the temperature-pressure-crowding phase diagram of a protein

AG Gasic, MM Boob, MB Prigozhin, D Homouz… - Physical Review X, 2019 - APS
Inside the cell, proteins fold and perform complex functions through global structural
rearrangements. For proper function, they need to be at the brink of instability to be …

Chemical interactions modulate λ6‐85 stability in cells

E Knab, CM Davis - Protein Science, 2023 - Wiley Online Library
Because steric crowding is most effective when the crowding agent is similar in size to the
molecule that it acts upon and the average macromolecule inside cells is much larger than a …

Observation of complete pressure-jump protein refolding in molecular dynamics simulation and experiment

Y Liu, MB Prigozhin, K Schulten… - Journal of the American …, 2014 - ACS Publications
Density is an easily adjusted variable in molecular dynamics (MD) simulations. Thus,
pressure-jump (P-jump)-induced protein refolding, if it could be made fast enough, would be …