Sensitivity of folding molecular dynamics simulations to even minor force field changes
AP Serafeim, G Salamanos, KK Patapati… - Journal of Chemical …, 2016 - ACS Publications
We examine the sensitivity of folding molecular dynamics simulations on the choice between
three variants of the same force field (the AMBER99SB force field and its ILDN, NMR-ILDN …
three variants of the same force field (the AMBER99SB force field and its ILDN, NMR-ILDN …
Elucidating the Ionic Liquid-Induced Mixed Inhibition of GH1 β-Glucosidase H0HC94
Deciphering the ionic liquid (IL) tolerance of glycoside hydrolases (GHs) to improve their
hydrolysis efficiency for fermentable sugar synthesis in the “one-pot” process has long been …
hydrolysis efficiency for fermentable sugar synthesis in the “one-pot” process has long been …
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study
EA Ermakova, ON Makshakova, YF Zuev… - Journal of Molecular …, 2021 - Elsevier
Protein aggregation and formation of amyloid fibrils are associated with many diseases and
present a ubiquitous problem in protein science. Hen egg white lysozyme (HEWL) can form …
present a ubiquitous problem in protein science. Hen egg white lysozyme (HEWL) can form …
Folding simulations of a nuclear receptor box-containing peptide demonstrate the structural persistence of the LxxLL motif even in the absence of its cognate receptor
T Adamidou, KO Arvaniti… - The Journal of Physical …, 2018 - ACS Publications
Regulation of nuclear receptors by their coactivators involves the recognition and binding of
a specific sequence motif contained in the coactivator sequence. This motif is known as the …
a specific sequence motif contained in the coactivator sequence. This motif is known as the …
Beta-rich intermediates in denaturation of lysozyme: accelerated molecular dynamics simulations
E Ermakova, O Makshakova, Y Zuev… - Journal of Biomolecular …, 2022 - Taylor & Francis
Amyloid fibrillar aggregates play a critical role in many neurodegenerative disorders.
Conversion of globular proteins into fibrils is associated with global conformational …
Conversion of globular proteins into fibrils is associated with global conformational …