Competition between intramolecular hydrogen bonds and solvation in phosphorylated peptides: Simulations with explicit and implicit solvent

Article Abstract:

A capped phosphorylated peptide, Ace-Gly-Ser-pSer-Ser-Nme is simulated by a variety of solvent models, and the results are compared to each other and to the experimental observables from an NMR experiment. All the results obtained can be rationalized by quantifying the strength of the P-O/H-N hydrogen bond, which depends on a sensitive balance between strongly favorable charge/dipole and dipole/dipole interactions and strongly unfavorable desolvation.

Phosphorylation, Hydrogen bonding, Hydrogen bonds

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Miscibility of hepatitis a synthetic antigen peptides with lipid monolayers: effect of the amino acid sequence change

Article Abstract:

It is observed the hydrophobic and electrostatic interactions with the membranes lipid play an important role as well as the RGD triplet located within the (110-121) linear hepatitis A virus (HAV) epitope, which belongs to the HAV-VP3 structural protein. The main aim is to test the effect on the membrane-peptide interaction of the replacement of the RGD tripeptide by RGE ([GLU]114VP3110) or RKD ([Lys]113 VP3110) sequences.

Hepatitis A virus, Hepatovirus, Lipids, Solubility

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Modeling the electrophoretic mobility and diffusion of weakly charged peptides

Article Abstract:

A bead model to determine the electrophoretic mobilities and translational diffusion constants of weakly charged peptides is developed that is based on a approximate structural model of peptides and is also grounded in electrohydrodynamic theory. A peptide made up of X amino acids is modeled as N=2X beads with 2 beads representing each amino acid in the chain.

Amino acids, Electrohydrodynamics

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