The molecular basis for cellular function of intrinsically disordered protein regions
AS Holehouse, BB Kragelund - Nature Reviews Molecular Cell Biology, 2024 - nature.com
Intrinsically disordered protein regions exist in a collection of dynamic interconverting
conformations that lack a stable 3D structure. These regions are structurally heterogeneous …
conformations that lack a stable 3D structure. These regions are structurally heterogeneous …
Conformational dynamics of intrinsically disordered proteins regulate biomolecular condensate chemistry
Motions in biomolecules are critical for biochemical reactions. In cells, many biochemical
reactions are executed inside of biomolecular condensates formed by ultradynamic …
reactions are executed inside of biomolecular condensates formed by ultradynamic …
Interactions between metal oxides and biomolecules: from fundamental understanding to applications
MJ Limo, A Sola-Rabada, E Boix, V Thota… - Chemical …, 2018 - ACS Publications
Metallo-oxide (MO)-based bioinorganic nanocomposites promise unique structures,
physicochemical properties, and novel biochemical functionalities, and within the past …
physicochemical properties, and novel biochemical functionalities, and within the past …
Large-scale assessment of binding free energy calculations in active drug discovery projects
CEM Schindler, H Baumann, A Blum… - Journal of Chemical …, 2020 - ACS Publications
Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …
computational methods is of great interest to pharmaceutical research. Physics-based free …
Mutation-induced changes in the receptor-binding interface of the SARS-CoV-2 Delta variant B. 1.617. 2 and implications for immune evasion
Following the initial surges of the Alpha (B. 1.1. 7) and the Beta (B. 1.351) variants, a more
infectious Delta variant (B. 1.617. 2) is now surging, further deepening the health crises …
infectious Delta variant (B. 1.617. 2) is now surging, further deepening the health crises …
Simulation studies of amyloidogenic polypeptides and their aggregates
IM Ilie, A Caflisch - Chemical reviews, 2019 - ACS Publications
Amyloids, fibrillar assembly of (poly) peptide chains, are associated with neurodegenerative
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
[HTML][HTML] A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization
E Duboue-Dijon, M Javanainen, P Delcroix… - The Journal of …, 2020 - pubs.aip.org
Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …
processes, which are often hardly accessible to experiment. However, the results of the …
Recent force field strategies for intrinsically disordered proteins
Intrinsically disordered proteins (IDPs) are widely distributed across eukaryotic cells, playing
important roles in molecular recognition, molecular assembly, post-translational …
important roles in molecular recognition, molecular assembly, post-translational …
[HTML][HTML] On the potential of machine learning to examine the relationship between sequence, structure, dynamics and function of intrinsically disordered proteins
K Lindorff-Larsen, BB Kragelund - Journal of Molecular Biology, 2021 - Elsevier
Intrinsically disordered proteins (IDPs) constitute a broad set of proteins with few uniting and
many diverging properties. IDPs—and intrinsically disordered regions (IDRs) interspersed …
many diverging properties. IDPs—and intrinsically disordered regions (IDRs) interspersed …
Targeting intrinsically disordered proteins at the edge of chaos
H Ruan, Q Sun, W Zhang, Y Liu, L Lai - Drug discovery today, 2019 - Elsevier
Highlights•Intrinscially disordered proteins (IDPs) are abundant and involved in many
diseases.•Advances and challenges in drug design targeting IDPs are discussed.•Known …
diseases.•Advances and challenges in drug design targeting IDPs are discussed.•Known …