This article presents a topical review of coarse grain simulation techniques. First, we
motivate these techniques with illustrative examples from biology and materials science …

In quantum mechanochemistry, quantum chemical methods are used to describe molecules
under the influence of an external force. The calculation of geometries, energies, transition …

Through evolution, nature has presented a set of remarkable protein materials, including
elastins, silks, keratins and collagens with superior mechanical performances that play …

Protein molecules are subjected to potentially denaturing fluid shear forces during
processing and in circulation in the body. These complex molecules, involved in numerous …

Proteins constitute the building blocks of biological materials such as tendon, bone, skin,
spider silk or cells. An important trait of these materials is that they display highly …

A number of recent studies have shown that mechanical stress can significantly lower or
raise the activation barrier of a chemical reaction. Within a common approximation due to …

Coupling of mechanical forces and chemical transformations is central to the biophysics of
molecular machines, polymer chemistry, fracture mechanics, tribology, and other disciplines …

Free energy changes drive the vast majority of chemical processes in nature such as
protein− ligand binding, polymer formation, and reaction pathways. Being able to reliably …

Motivated by recent experimental efforts to measure the time a molecular system spends in
transit between the reactants and the products of a chemical reaction, here we study the …

We propose an extension of the existing model describing a biomolecular reaction such as
protein folding or ligand binding which is usually visualised as the barrier crossing of a …