Coronaviruses are responsible for a growing economic, social and mortality burden, as the
causative agent of diseases such as severe acute respiratory syndrome (SARS), Middle …

Abstract Machine learning (ML) has enabled ground-breaking advances in the healthcare
and pharmaceutical sectors, from improvements in cancer diagnosis, to the identification of …

Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection can cause acute
respiratory distress syndrome, hypercoagulability, hypertension, and multiorgan dysfunction …

The growth of dendrites on lithium metal electrodes is problematic because it causes
irreversible capacity loss and safety hazards. Localised high-concentration electrolytes …

The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for …

In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

Entropy effects play an important role in drug–target interactions, but the entropic
contribution to ligand-binding affinity is often neglected by end-point binding free energy …

Several months ago, an outbreak of pneumonia of unknown aetiology was detected in
Wuhan City (China) and the aetiological agent of the atypical pneumonia was isolated by …