Over the past decades, understanding of peptides and proteins biological functions has been an active research topic. Latest works in this field have suggested that protein conformations may be a key feature for gaining insights into functions. However, analyzing small highly flexible chunks, namely oligopeptides made handful amino acids, remains challenging because their dynamics wide range co...

The protein docking problem has two major aspects: sampling conformations and orientations, and scoring them for fit. To investigate the extent to which the protein docking problem may be attributed to the sampling of ligand side-chain conformations, multiple conformations of multiple residues were calculated for the uncomplexed (unbound) structures of protein ligands. These ligand conformation...

In order to accurately understand and estimate molecular properties, finding energetically favorable conformations is the most fundamental task for atomistic computational research on molecules materials. Geometry optimization based quantum chemical calculations has enabled conformation prediction of arbitrary molecules, including de novo ones. However, it computationally expensive perform geom...

Rigid cyclo-FF peptide aggregates have been studied under isolated conditions using a molecular beam-laser desorption setup. Far-IR action spectroscopy provided highly diagnostic spectra, allowing the assignment of various ladder-like conformations.