Modeling and simulation of protein–surface interactions: achievements and challenges
Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …
cemff: A force field database for cementitious materials including validations, applications and opportunities
This paper reviews atomistic force field parameterizations for molecular simulations of
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
Protein sequences bound to mineral surfaces persist into deep time
B Demarchi, S Hall, T Roncal-Herrero, CL Freeman… - elife, 2016 - elifesciences.org
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 …
and substrates remain contested. Here, we demonstrate the role of mineral binding in …
Tuning hardness in calcite by incorporation of amino acids
YY Kim, JD Carloni, B Demarchi, D Sparks, DG Reid… - Nature materials, 2016 - nature.com
Structural biominerals are inorganic/organic composites that exhibit remarkable mechanical
properties. However, the structure–property relationships of even the simplest building unit …
properties. However, the structure–property relationships of even the simplest building unit …
Water is the key to nonclassical nucleation of amorphous calcium carbonate
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 …
biominerals, a major contributor to carbon sequestration through geological deposits, and a …
Thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation
In recent years atomistic simulations have become increasingly important in providing
molecular insight to complement experiments. Even for the seemingly simple case of ion …
molecular insight to complement experiments. Even for the seemingly simple case of ion …
Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
H Heinz, H Ramezani-Dakhel - Chemical Society Reviews, 2016 - pubs.rsc.org
Natural and man-made materials often rely on functional interfaces between inorganic and
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …
Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: A new model for the calcite− water interface
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 …
been critically assessed with particular reference to the thermodynamic consequences. It is …
Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review
Over the last decade, atomistic simulations were increasingly employed to describe
cementitious materials properties. As a complement to experimental measurements, they …
cementitious materials properties. As a complement to experimental measurements, they …
Direct visualization of single ions in the Stern layer of calcite
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 …
environmental and geochemical processes. Here we used amplitude modulation atomic …