Successes and challenges in simulating the folding of large proteins
Computational simulations of protein folding can be used to interpret experimental folding
results, to design new folding experiments, and to test the effects of mutations and small …
results, to design new folding experiments, and to test the effects of mutations and small …
The mechanism of high affinity pentasaccharide binding to antithrombin, insights from Gaussian accelerated molecular dynamics simulations
G Balogh, I Komáromi, Z Bereczky - Journal of Biomolecular …, 2020 - Taylor & Francis
The activity of antithrombin (AT), a serpin protease inhibitor, is enhanced by heparin and
heparin analogs against its target proteases, mainly thrombin, factors Xa and IXa …
heparin analogs against its target proteases, mainly thrombin, factors Xa and IXa …
A comparative computational approach on the most deleterious missense variant in Connexin 43 protein and its potent inhibitor analysis
Intercellular communication between the cell plays an essential role in cell growth and cell
formation, including migration, metabolism, and cell differentiation. Cell function and tissue …
formation, including migration, metabolism, and cell differentiation. Cell function and tissue …
KEAP1 cancer mutants: a large-scale molecular dynamics study of protein stability
We have performed 280 μ s of unbiased molecular dynamics (MD) simulations to investigate
the effects of 12 different cancer mutations on Kelch-like ECH-associated protein 1 …
the effects of 12 different cancer mutations on Kelch-like ECH-associated protein 1 …
Dynamic and structural insights into tick serpin from Ixodes ricinus
P Pongprayoon, J Niramitranon… - Journal of …, 2020 - Taylor & Francis
Ixodid ticks have a crucial impact on people and domestic animals worldwide. These
parasites also pose a serious threat to livestock. To date, vaccination of hosts against ticks is …
parasites also pose a serious threat to livestock. To date, vaccination of hosts against ticks is …
Long range allostery mediates the regulation of plasminogen activator inhibitor-1 by vitronectin
K Kihn, E Marchiori, G Spagnolli, A Boldrini, L Terruzzi… - bioRxiv, 2022 - biorxiv.org
The serpin plasminogen activator inhibitor 1 (PAI-1) spontaneously undergoes a massive
structural change from a metastable, active conformation, with a solvent accessible reactive …
structural change from a metastable, active conformation, with a solvent accessible reactive …
[HTML][HTML] The conformational landscape of a serpin N-terminal subdomain facilitates folding and in-cell quality control
Many multi-domain proteins including the serpin family of serine protease inhibitors contain
non-sequential domains composed of regions that are far apart in sequence. Because …
non-sequential domains composed of regions that are far apart in sequence. Because …
Long-range allostery mediates the regulation of plasminogen activator inhibitor-1 by cell adhesion factor vitronectin
The serpin plasminogen activator inhibitor 1 (PAI-1) spontaneously undergoes a massive
structural change from a metastable and active conformation, with a solvent-accessible …
structural change from a metastable and active conformation, with a solvent-accessible …