Binding of Antimicrobial Peptide Indolicidin to DMPC Bilayer Using Replica-Exchange Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.5c01153
Abstract: Cationic antimicrobial peptides (AMPs) are toxic to microbes, such as bacteria and fungi, and have been increasingly studied as an alternative to traditional antibiotics, in part because AMPs are bactericidal with a minimum risk of… read more here.
Keywords: exchange molecular; indolicidin; dmpc bilayer; molecular dynamics ... See more keywords
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
Inhibitory mechanisms of amentoflavone on amyloid-β peptide aggregation revealed by replica exchange molecular dynamics
Sign Up to like & getrecommendations! Published in 2025 at "Scientific Reports"
DOI: 10.1038/s41598-025-10623-9
Abstract: Amyloid-β (Aβ) aggregation is a central pathological hallmark of Alzheimer’s disease, with soluble trimers recognized as particularly neurotoxic species. Amentoflavone (AMF), a natural biflavonoid compound, has shown strong inhibitory effects on Aβ aggregation. However, its… read more here.
Keywords: exchange molecular; inhibitory mechanisms; molecular dynamics; replica exchange ... See more keywords
Replica exchange molecular dynamics study of the amyloid beta (11–40) trimer penetrating a membrane
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
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
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
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
Sign Up to like & getrecommendations! Published in 2019 at "Polymers"
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