Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …

The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …

We assess costs and efficiency of state-of-the-art high-performance cloud computing and
compare the results to traditional on-premises compute clusters. Our use case is atomistic …

Sulfur containing compounds (SCC) in fuel oil is now becoming a worldwide concern as it
released sulfur dioxide, a toxic molecule which give detrimental impact towards human and …

Abstract The WeNMR (http://www. wenmr. eu) project is a European Union funded
international effort to streamline and automate analysis of Nuclear Magnetic Resonance …

Hybrid molecular dynamics simulations of atomistic (AA) solutes embedded in coarse-
grained (CG) environment can substantially reduce the computational cost with respect to …

The MoSGrid portal offers an approach to carry out high-quality molecular simulations on
distributed compute infrastructures to scientists with all kinds of background and experience …

Drugs modulate disease states through their actions on targets in the body. Determining
these targets aids the focused development of new treatments, and helps to better …

Coarse-grained (CG) and multiscale simulations are widely used to study large biological
systems. However, preparing the simulation system is time-consuming when the system has …

Geminiviruses are single-stranded DNA viruses that infect a wide variety of plants and cause
severe crop losses worldwide. The geminivirus replication initiator protein (Rep) binds to the …