Using molecular dynamics simulations, we demonstrate the ability of high intensity, 1.5
V/nm, static electric fields to induce the formation of a new polymorph of paracetamol, one of …

We provide theoretical comparisons of the physical properties of eighteen proteins with the
pathogenesis‐related proteins of class 10 (PR‐10) fold, which is characterized by a large …

We present a coarse-grained model to describe the adsorption and deformation of proteins
at an air–water interface. The interface is introduced empirically in the form of a localized …

The cellulosome is a multi-enzyme machinery which efficiently degrades plant cell-wall
polysaccharides. The multiple domains of the cellulosome complexes are often tethered to …

Activation energies, E a, measured from molecular exchange experiments are combined
with atomic-scale calculations to describe the migration of bare Au atoms and Au …

Knowing the amino acid discriminating capacity of the surface of cellulose can be valuable
information toward the rational design and re-engineering of the cellulosome in order to …

Deposits of misfolded proteins in the human brain are associated with the development of
many neurodegenerative diseases. Recent studies show that these proteins have common …

All-atom molecular dynamics simulations for proteins placed near a model mica surface
indicate existence of two types of evolution. One type leads to the surface-induced unfolding …

We elucidate the nature of the electric field produced by a model mica surface and show that
above some 0.4 nm it is nearly uniform and of order 12 V/nm. The presence of ions in the …

Development of methodologies for the controlled chemical assembly of nanoparticles into
plasmonic molecules of predictable spatial geometry is vital in order to harness novel …