This paper reviews atomistic force field parameterizations for molecular simulations of
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …

Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

Proteins persist longer in the fossil record than DNA, but the longevity, survival mechanisms
and substrates remain contested. Here, we demonstrate the role of mineral binding in …

Structural biominerals are inorganic/organic composites that exhibit remarkable mechanical
properties. However, the structure–property relationships of even the simplest building unit …

Calcium carbonate is a ubiquitous mineral that represents one of the most significant
biominerals, a major contributor to carbon sequestration through geological deposits, and a …

In recent years atomistic simulations have become increasingly important in providing
molecular insight to complement experiments. Even for the seemingly simple case of ion …

Natural and man-made materials often rely on functional interfaces between inorganic and
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …

The performance of existing force-field models for the calcium carbonate-water system has
been critically assessed with particular reference to the thermodynamic consequences. It is …

Understanding the atomistic structure of Calcium silicate hydrate (CSH), the main product of
cement hydration, is of paramount importance to better formulate sustainable cement. The …

Calcite is among the most abundant minerals on earth and plays a central role in many
environmental and geochemical processes. Here we used amplitude modulation atomic …