How Well Can Implicit Solvent Simulations Explore Folding Pathways? A Quantitative Analysis of α-Helix Bundle Proteins.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00726
Abstract: Protein folding has been posing challenges for molecular simulation for decades. Implicit solvent models are sought as routes to increase the capability of simulation, with trade-offs between computational speed and accuracy. Here, we systematically investigate… read more here.
Keywords: folding pathways; bundle proteins; solvent simulations; helix bundle ... See more keywords
Characterization and optimization of two-chain folding pathways of insulin via native chain assembly
Sign Up to like & getrecommendations! Published in 2018 at "Communications Chemistry"
DOI: 10.1038/s42004-018-0024-0
Abstract: Until recently the total synthesis of insulin, with its characteristic heterodimeric structure crosslinked by two interchain and one intrachain disulfide (SS) bridge, remained largely an unsolved challenge. By optimizing the synthesis and directed disulfide crosslinking… read more here.
Keywords: insulin; chain; folding pathways; pathways insulin ... See more keywords
Quantum intelligence on protein folding pathways
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ab5fbe
Abstract: We study the protein folding problem on the base of the quantum approach we proposed recently by considering the model of protein chain with nine amino-acid residues. We introduced the concept of distance space and… read more here.
Keywords: protein; quantum intelligence; protein folding; folding pathways ... See more keywords