Macroscopic characterizations of hydrophobicity (eg, contact angle measurements) do not
extend to the surfaces of proteins and nanoparticles. Molecular measures of hydrophobicity …

Central to theories of electron transfer (ET) is the idea that nuclear motion generates a
transition state that enables electron flow to proceed, but nuclear motion also induces …

We investigate on the procedure of extracting a “spectral density” from mixed QM/MM
calculations and employing it in open quantum systems models. In particular, we study the …

Simple physical mechanisms are behind the flow of energy in all forms of life. Energy comes
to living systems through electrons occupying high-energy states, either from food …

Electron transfer between redox proteins participating in energy chains of biology is required
to proceed with high energetic efficiency, minimizing losses of redox energy to heat. Within …

Despite its diversity, life universally relies on a simple basic mechanism of energy transfer in
its energy chains—hop** electron transport between centers of electron localization on …

The network of hydrogen bonds characteristic of bulk water is significantly disturbed at the
protein–water interface, where local fields induce mutually frustrated dipolar domains with …

Molecular dynamics simulations of a small redox-active protein plastocyanin address two
questions.(i) Do protein electrostatics equilibrate to the Gibbsian ensemble?(ii) Do the …

The isothermal compressibility (ie, related to the asymptotic number variance) of equilibrium
liquid water as a function of temperature is minimal under near-ambient conditions. This …

Numerical simulations of hydrated proteins show that protein hydration shells are polarized
into a ferroelectric layer with large values of the average dipole moment magnitude and the …