The main proteases (Mpro), also termed 3‐chymotrypsin‐like proteases (3CLpro), are a
class of highly conserved cysteine hydrolases in β‐coronaviruses. Increasing evidence has …

The ongoing COVID-19 pandemic has resulted in millions of deaths globally, highlighting
the need to develop potent prophylactic and therapeutic strategies against SARS-CoV-2 …

The viral main protease is one of the most attractive targets among all key enzymes involved
in the SARS-CoV-2 life cycle. Covalent inhibition of the cysteine145 of SARS-CoV-2 MPRO …

The main protease (Mpro) plays a pivotal role in the replication of severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) and is considered a highly conserved viral target …

A palladium-catalyzed domino C–N coupling/Cacchi reaction is reported. Design of
photoluminescent bis-heterocycles, aided by density functional theory calculations, was …

Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD)
package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models …

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 …

COVID-19 now ranks among the most devastating global pandemics in history. The
causative virus, SARS-CoV-2, is a new human coronavirus (hCoV) that spreads among …

We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid
approach between machine-learning and force-fields. We leverage state-of-the-art …

The SARS-CoV-2 main protease (Mpro) plays an essential role in the coronavirus lifecycle
by catalyzing hydrolysis of the viral polyproteins at specific sites. Mpro is the target of drugs …