New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

Turpin, Eleanor R.; Mulholland, Sam; Teale, Andrew M.; Bonev, Boyan B.; Hirst, Jonathan D.

doi:10.1039/c4ra09897h

All Outputs (2)

Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II (2016)
Journal Article

Lanthionine antibiotics are an important class of naturally-occurring antimicrobial peptides. The best-known, nisin, is a commercial food preservative. However, structural and mechanistic details on nisin/lipid II membrane complexes are currently lac... Read More about Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II.

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations (2014)
Journal Article

Lantibiotics are an important class of naturally occurring antimicrobial peptides containing unusual dehydrated amino acid residues. In order to enable molecular dynamics simulations of lantibiotics, we have developed empirical force field parameters... Read More about New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations.