Development of transferable coarse-grained models of amino acids
Olivia Conway, Yaxin An, Karteek K. Bejagam, Sanket A. Deshmukh
Abstract
We have developed transferable coarse-grained (CG) models of the twenty standard amino acids, which can be used to perform molecular dynamics (MD) simulations of peptide amphiphiles (PAs) in the presence of explicit solvent.
Topics & Concepts
Molecular dynamicsAmino acidChemistryPeptideAmphiphileBiological systemComputational chemistryComputer scienceBiochemistryOrganic chemistryBiologyCopolymerPolymerSupramolecular Self-Assembly in MaterialsLipid Membrane Structure and BehaviorProtein Structure and Dynamics