Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by <sup>1</sup>H NMR and All-Atom Molecular Dynamics Simulations
Johanna Hjalte, Shakhawath Hossain, Andreas Hugerth, Helen Sjögren, Marie Wahlgren, Per Larsson, Dan Lundberg
Abstract
H NMR and AA-MD simulations can be useful, complementary tools in early evaluation of aggregation propensity and formulation development for peptide drugs.
Topics & Concepts
ChemistryPeptideMolecular dynamicsCounterionIntermolecular forceProtein aggregationNuclear magnetic resonance spectroscopyStereochemistryComputational chemistryIonMoleculeBiochemistryOrganic chemistryComputational Drug Discovery MethodsProtein purification and stabilityProtein Structure and Dynamics