In recent times, our healthcare system is being challenged by many drug-resistant
microorganisms and ageing-associated diseases for which we do not have any drugs or …

Binding free energy calculations are increasingly used in drug discovery research to predict
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …

The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …

Rigorous free energy of binding estimation using biomolecular structural ensembles has
been of significant interest to the computational chemistry field for decades. With the advent …

Many limitations of current computer-aided drug design arise from the difficulty of reliably
predicting the binding affinity of a small molecule to a biological target. There is thus a strong …

The advent of technological advances of computer-aided drug design has streamlined the
drug design process, rendering it more cost-and time-efficient. Nowadays, rational structure …

Rigorous physics-based methods to calculate binding free energies of protein–ligand
complexes have become a valued component of structure-based drug design. Relative and …

Underpinning all drug discovery projects is the interaction between a drug and its target,
usually a protein. Thus, improved methods for predicting the magnitude of protein–ligand …

Absolute binding free energy calculations with explicit solvent molecular simulations can
provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to …

In the early 1980s, advances in protein crystallography and substantial gains in computer
power suggested that drug discovery research was on the verge of a new age, l an age in …