Ontology highlight
ABSTRACT:
SUBMITTER: Elghobashi-Meinhardt N
PROVIDER: S-EPMC6225229 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20180914 9
The 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 mechan ...[more]