Alchemical Free-Energy Framework for Multiresidue Reoptimization of Antimicrobial Peptide-Membrane Affinity.

Abstract excerpt

Antimicrobial peptide (AMP) design is commonly guided by sequence-level descriptors such as cationicity, hydrophobicity, and amphipathicity. However, this design paradigm often relies on empirical intervention or machine-learning prediction, lacks direct support from rigorous quantitative thermodynamic data, and remains difficult to apply to the optimization of known AMP sequences. Here, using the recently...

Topics

• Thermodynamics
• Antimicrobial Peptides
• Amino Acid Sequence
• Mutation
• Cell Membrane