This paper presents the role of artificial intelligence (AI) and other latest technologies that
were employed to fight the recent pandemic (ie, novel coronavirus disease-2019 (COVID …

COVID-19 caused by SARS-CoV-2 has raised a health crisis worldwide. The high morbidity
and mortality associated with COVID-19 and the lack of effective drugs or vaccines for SARS …

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 …

We discuss the viability of ensemble simulations of fluid flows on quantum computers. The
basic idea is to formulate a functional Liouville equation for the probability distribution of the …

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 …

Abstract Models for finite-rate-chemistry in underresolved flows still pose one of the main
challenges for predictive simulations of complex configurations. The problem gets even …

We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …

Background: The declaration of the COVID-19 pandemic triggered global efforts to control
and manage the virus impact. Scientists and researchers have been strongly involved in …

During the ongoing pandemic of the novel coronavirus disease 2019 (COVID-19), latest
technologies such as artificial intelligence (AI), blockchain, learning paradigms (machine …

This article summarizes and discusses recent developments with respect to artificial
intelligence (AI) super-resolution as a subfilter model for large-eddy simulations. The focus …