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 (4)

Rapid nano-gram scale screening method of micro-arrays to evaluate drug-polymer blends using high-throughput printing technology (2017)
Journal Article

A miniaturized, high-throughput assay was optimized to screen polymer-drug solid dispersions using a 2-D Ink-jet printer. By simply printing nanoliter amounts of polymer and drug solutions onto an inert surface, drug:polymer micro-dots of tunable com... Read More about Rapid nano-gram scale screening method of micro-arrays to evaluate drug-polymer blends using high-throughput printing technology.

New N-acyl amino acid-functionalized biodegradable polyesters for pharmaceutical and biomedical applications (2016)
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A novel class of biodegradable polyesters has been generated by coupling poly(glycerol adipate) with N-acyl aromatic amino acids. This new set of polymers from this highly versatile polymeric platform may offer unprecedented new opportunities to prod... Read More about New N-acyl amino acid-functionalized biodegradable polyesters for pharmaceutical and biomedical applications.

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