Replica exchange molecular dynamics simulations reveal self-association sites in M-crystallin caused by mutations provide insights of cataract
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-021-02728-8
Abstract: Crystallins are ubiquitous, however, prevalence is seen in eye lens. Eye lens crystallins are long-lived and structural intactness is required for maintaining lens transparency and protein solubility. Mutations in crystallins often lead to cataract. In… read more here.
Keywords: replica exchange; eye lens; exchange molecular; sites crystallin ... See more keywords
Replica exchange molecular dynamics study of the amyloid beta (11–40) trimer penetrating a membrane
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DOI: 10.1039/c6ra26461a
Abstract: Alzheimer's disease is characterized by the interaction of neurotoxic Aβ oligomers with cellular membranes, which disturbs ion homeostasis. To determine the putative structures of the transmembrane 3Aβ11–40 oligomer, temperature replica exchange molecular dynamics (REMD) simulations… read more here.
Keywords: molecular dynamics; replica exchange; structure; membrane ... See more keywords
Temperature-mediated switching of protectant-denaturant behavior of trimethylamine-N-oxide and consequences on protein stability from a replica exchange molecular dynamics simulation study
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DOI: 10.1080/08927022.2016.1233546
Abstract: Abstract The detailed mechanism of protein folding–unfolding processes with the aid of osmolytes has been a leading topic of discussion over many decades. We have used replica-exchange molecular dynamics simulation to propose the molecular mechanism… read more here.
Keywords: temperature; molecular dynamics; replica exchange; simulation ... See more keywords
Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations
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DOI: 10.3390/polym11010145
Abstract: 2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. An understanding of the structural properties of HPβCD and its derivatives, based on the number of… read more here.
Keywords: molecular dynamics; hydroxypropyl; replica exchange; cavity ... See more keywords