Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

The poly-l-proline type II (PPII) helix in recent years has emerged clearly as a structural class
not only of fibrillar proteins (in collagen, PPII is a dominant conformation) but also of the …

Two-dimensional (2D) optical spectroscopy utilizing multiple ultrafast coherent laser pulses
in the infrared or UV-vis frequency range has been used to study protein structure and …

The application of Raman spectroscopy to characterize natively unfolded proteins has been
underdeveloped, even though it has significant technical advantages. We propose that a …

Thermo-responsive polymers undergo a reversible coil-to-globule transition in water after
which the chains collapse and aggregate into bigger globules when passing to above its …

A sequence of seven alanine residues—too short to form an α-helix and whose side chains
do not interact with each other—is a particularly simple model for testing the common …

The energetics of protein folding determine the 3D structure of a folded protein. Knowledge
of the energetics is needed to predict the 3D structure from the amino acid sequence or to …

Publisher Summary Protein folding is a process by which a polypeptide chain acquires its
native structure from an unfolded state through a transition state. Recent studies of the …

Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical
method based on density functional theory and has in many cases been shown to provide …

A common feature of traditional tight‐binding (TB) methods is the non‐self‐consistent
solution of the eigenvalue problem of a Hamiltonian operator, represented in a minimal …