The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance…

MDAnalysis (http://mdanalysis. org) is a library for structural and temporal analysis of molecular
dynamics (MD) simulation trajectories and individual protein structures. MD simulations …

Protein structures are valuable tools to understand protein function. Nonetheless, proteins
are often considered as rigid macromolecules while their structures exhibit specific flexibility, …

Polystyrene is abundant in marine debris. Like most synthetic polymers, it degrades very
slowly, producing smaller and smaller particles easily ingested by wildlife. The presence of …

Introduction The potential of virtual reality (VR) to contribute to drug design and development
has been recognized for many years. A recent advance is to use VR not only to visualize …

… In this way, we can apply a dihedral potential i- D i - D j -j, where D i and D j are the dummy
sites on the two thiophenes and i and j are two particles on either of the thiophenes; for i and j…

… j t = c f c f D , j = V → ⋅ e → i + e → s , j = c k c 2 π f c d d t r ˆ j t + γ j = v ˆ j t + n j ( t ) with r ˆ j t
= r ˆ i , j + r ˆ r , j where V → j (… over the sample volume and n j (t) represents the velocity noise …

Nonionic surfactants are used for the isolation and purification of membrane proteins, as well
as for the study of fundamental aspects of protein diffusion in membranes. Here we present …

The MARTINI coarse-grained model is used to gain insight into the association of WALP23
helices in three different lipid membranes: DMPC, DPPC and DOPC. Potentials of mean force …

Touch, hearing, and blood pressure regulation require mechanically gated ion channels that
convert mechanical stimuli into electrical currents. One such channel is Piezo1, which plays …