The time dependent response of a polar solvent to a changing charge distribution is studied
in solvation dynamics. The change in the energy of the solute is measured by a time domain …

Solvation free energy changes induced by protein folding and function are comparable to
the corresponding overall free energy changes. Yet the structure, dynamics, and energetics …

An extensive set of equilibrium and kinetic data is presented and analyzed for an ultrafast
folding protein—the villin subdomain. The equilibrium data consist of the excess heat …

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 …

The relationship between local tetrahedral order, tagged particle potential energy, and
coordination number is studied for mTIP3P and TIP4P models of water in the bulk as well as …

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 …

Conformational stability of the collagen triple helix affects its turnover and determines tissue
homeostasis. Although it is known that the presence of imino acids (prolines or …

An atomistic molecular dynamics simulation has been carried out to understand the low-
frequency intermolecular vibrational spectrum of water present in the hydration layer of the …