Exploring Peptide–Solvent Interactions: A Computational Study
AbstractThe dilemma of reconciling the contradictory evidence regarding the conformation of long solvated peptide chains is the so-called “reconciliation problem”. Clues regarding the stability of certain conformations likely lie in the electronic structure at the peptide–solvent interface, but the peptide–solvent interaction is not fully understood. Here, we study the influence of aqueous solvent on peptide conformations by using classical molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) energy calculations. The model systems include an 11-residue peptide, X
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Elghobashi-Meinhardt, N. Exploring Peptide–Solvent Interactions: A Computational Study. Molecules 2018, 23, 2355.
Elghobashi-Meinhardt N. Exploring Peptide–Solvent Interactions: A Computational Study. Molecules. 2018; 23(9):2355.Chicago/Turabian Style
Elghobashi-Meinhardt, Nadia. 2018. "Exploring Peptide–Solvent Interactions: A Computational Study." Molecules 23, no. 9: 2355.
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