The carboxylate side chains of Asp and Glu have significant coupling with the amide states
of the backbone of the Villin headpiece. In two-dimensional spectroscopy, cross peaks are …

Accurate ab initio simulation of protein folding is a critical step toward elucidation of protein-
folding mechanisms. Here, we demonstrate highly accurate folding of the 35 residue villin …

We introduce a novel simulation method, model hopping, that enhances sampling of low-
energy configurations in complex systems. The approach is illustrated for a protein-folding …

Backbone− backbone hydrogen bonds are a common feature of native protein structures,
yet their thermodynamic and kinetic influence on folding has long been debated. This is …

Previously, we have shown that p-cyanophenylalanine (PheCN) and tryptophan (Trp)
constitute an efficient fluorescence resonance energy transfer (FRET) pair that has several …

Differential scanning calorimetry was used to measure the temperature dependence of the
absolute heat capacity of the 35-residue subdomain of the villin headpiece, a protein that …

Abstract α-Helices are the most abundant structures found within proteins and play an
important role in the determination of the global structure of proteins and their function …

Problems in engineering, computational science, and the physical and biological sciences
are using increasingly sophisticated mathematical techniques. Thus, the bridge between the …

We have investigated microsecond to millisecond time scale dynamics in several key
hydrophobic core methyl groups of chicken villin headpiece subdomain protein (HP36) …

With the goal of investigating dynamical features of hydrophobic cores of proteins over a
wide range of temperatures, the chicken villin headpiece subdomain protein (HP36) was …