Introduction: Computational modeling has rapidly advanced over the last decades. Recently,
machine learning has emerged as a powerful and cost-effective strategy to learn from …

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 …

Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …

The recent advances in relative protein–ligand binding free energy calculations have shown
the value of alchemical methods in drug discovery. Accurately assessing absolute binding …

Prioritizing molecules for synthesis is a key role of computational methods within medicinal
chemistry. Multiple tools exist for ranking molecules, from the cheap and popular molecular …

Accurate, routine calculation of absolute binding free energies (ABFEs) for protein–ligand
complexes remains a key goal of computer-aided drug design since it can enable screening …

Relative binding free energy calculations have become an integral computational tool for
lead optimization in structure-based drug design. Classical alchemical methods, including …

The calculation of absolute binding free energies (ABFEs) for protein–ligand systems has
long been a challenge. Recently, refined force fields and algorithms have improved the …

Key to the fragment optimisation process within drug design is the need to accurately
capture the changes in affinity that are associated with a given set of chemical modifications …

Alchemical free-energy methods based on molecular dynamics (MD) simulations have
become important tools to identify modifications of small organic molecules that improve …