Nowadays, advanced computational chemistry methods offer various strategies for revealing
prospective hit structures in drug development essentially through accurate binding free …

Relative binding free energy (RBFE) calculations are widely used to aid the process of drug
discovery. TIES, Thermodynamic Integration with Enhanced Sampling, is a dual-topology …

The efficacy of drug treatments depends on how tightly small molecules bind to their target
proteins. Quantifying the strength of these interactions (the so calledbinding affinity') is a …

The efficacy of drug treatments depends on how tightly small molecules bind to their target
proteins. The rapid and accurate quantification of the strength of these interactions (as …

The recently demonstrated ability to perform accurate, precise and rapid computation of
ligand binding strengths has driven interest in the use of molecular simulations for …

The concept underlying precision medicine is that prevention, diagnosis and treatment of
pathologies such as cancer can be improved through an understanding of the influence of …