TY - JOUR
T1 - Understanding and modelling the interactions of peptides with membranes
T2 - from partitioning to self-assembly
AU - Chen, Charles H.
AU - Melo, Marcelo CR
AU - Berglund, Nils
AU - Khan, Ayesha
AU - de la Fuente, César
AU - Ulmschneider, Jakob P.
AU - Ulmschneider, Martin B.
PY - 2020/4/1
Y1 - 2020/4/1
N2 - Atomic detail simulations are starting to reveal how flexible polypeptides interact with fluid lipid bilayers. These insights are transforming our understanding of one of the fundamental processes in biology: membrane protein folding and assembly. Advanced molecular dynamics (MD) simulation techniques enable accurate prediction of protein structure, folding pathways and assembly in microsecond-timescales. Such simulations show how membrane-active peptides self-assemble in cell membranes, revealing their binding, folding, insertion, and aggregation, while at the same time providing atomic resolution details of peptide–lipid interactions. Essential to the impact of simulations are experimental approaches that enable calibration and validation of the computational models and techniques. In this review, we summarize the current development of applying unbiased atomic detail MD simulations and the relation to experimental techniques, to study peptide folding and provide our perspective of the field.
AB - Atomic detail simulations are starting to reveal how flexible polypeptides interact with fluid lipid bilayers. These insights are transforming our understanding of one of the fundamental processes in biology: membrane protein folding and assembly. Advanced molecular dynamics (MD) simulation techniques enable accurate prediction of protein structure, folding pathways and assembly in microsecond-timescales. Such simulations show how membrane-active peptides self-assemble in cell membranes, revealing their binding, folding, insertion, and aggregation, while at the same time providing atomic resolution details of peptide–lipid interactions. Essential to the impact of simulations are experimental approaches that enable calibration and validation of the computational models and techniques. In this review, we summarize the current development of applying unbiased atomic detail MD simulations and the relation to experimental techniques, to study peptide folding and provide our perspective of the field.
UR - http://www.scopus.com/inward/record.url?scp=85078461031&partnerID=8YFLogxK
U2 - 10.1016/j.sbi.2019.12.021
DO - 10.1016/j.sbi.2019.12.021
M3 - Review article
AN - SCOPUS:85078461031
SN - 0959-440X
VL - 61
SP - 160
EP - 166
JO - Current Opinion in Structural Biology
JF - Current Opinion in Structural Biology
ER -