Journal Article Proteins Research Support, Non-U.S. Gov't 2867-20-1 Biocompatible Materials Dipeptides Escherichia coli Proteins Islet Amyloid Polypeptide Ligands Maltose-Binding Proteins Markov State Models Research Support, N.I.H., Extramural Trpzip2 protein alanylalanine bioactive peptides clustering algorithm density peaks electronic structure exchange interaction gradient surface high-throughput screening kNN search machine learning molecular dynamics open-shell calculation spin density spin natural orbital surface functionalized