Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00138
Abstract: Accelerated molecular dynamics (aMD) protocols were assessed on predicting the secondary structure of eight peptides, of which two are helical, three are β-hairpins, and three are disordered. Protocols consisted of combinations of three force fields… read more here.
Keywords: folding benchmarking; dynamics peptide; molecular dynamics; force fields ... See more keywords
Enzyme-assisted peptide folding, assembly and anti-cancer properties.
Sign Up to like & getrecommendations! Published in 2017 at "Nanoscale"
DOI: 10.1039/c7nr04370h
Abstract: The α-helix is the most prevalent conformation in proteins. However, formation of the α-helical conformation remains a challenge for short peptides with less than 5 amino acids. We demonstrated in this study that enzyme-instructed self-assembly… read more here.
Keywords: self assembly; conformation; peptide folding; helical conformation ... See more keywords