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- Urbanc, Brigita, et al. Show all 4 Authors
- The Journal of physical chemistry 2015 v.119 no.42 pp. 13237-13251
- amino acids; hydrogen bonding; molecular dynamics; peptides; population growth; solvents; surface area
- ... Amino acid residues of unfolded peptides in water sample only a few basins in the Ramachandran plot, including prominent polyproline II-like (pPII) conformations. Dynamics of guest residues, X, in GXG peptides in water were recently reported to be dominated by pPII and β-strand-like (β) conformations, resulting in an enthalpy–entropy compensation at ∼300 K. Using molecular dynamics (MD) in explici ...