Abstract π-Conjugated chromophores have been investigated for many years and
successful theoretical models have been developed to explain their photophysical …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …

Hydrogen bonds play integral roles in biological structure, function, and conformational
dynamics and are fundamental to life as it has evolved on Earth. However, our …

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …

Single-molecule biophysics has transformed our understanding of biology, but also of the
physics of life. More exotic than simple soft matter, biomatter lives far from thermal …

We review the standard model for de novo computational design of enzymes, which
primarily focuses on the development of an active-site geometry, composed of protein …

Hydrogen bonds are fundamental to the structure and function of biological macromolecules
and have been explored in detail. The chains of hydrogen bonds (CHBs) and low-barrier …

Protein structures which form fibrils have recently been shown to absorb light at energies in
the near UV range and to exhibit a structure-specific fluorescence in the visible range even …