Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Formation of protein–ligand complexes causes various changes in both the receptor and the
ligand. This review focuses on changes in pK and protonation states of ionizable groups that …

The main protease of SARS-CoV-2 is one of the important targets to design and develop
antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the …

The current emergency due to the worldwide spread of the COVID-19 caused by the new
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a great concern for …

Various 4-alkylphenols can be easily obtained through reductive catalytic fractionation of
lignocellulosic biomass. Selective dehydrogenation of 4-n-propylguaiacol results in the …

In recent years, the engineering of flexible loops to improve enzyme properties has gained
attention in biocatalysis. Herein, we report a loop engineering strategy to improve the …

Effective treatment choices to the severe acute respiratory syndrome coronavirus-2 (SARS-
CoV-2) are limited because of the absence of effective target-based therapeutics. The main …

With currently more than 126 000 publicly available structures and an increasing growth
rate, the Protein Data Bank constitutes a rich data source for structure-driven research in …

The ongoing COVID-19 pandemic has affected millions of people worldwide and caused
substantial socio-economic losses. Few successful vaccine candidates have been approved …

Marburg virus disease (MVD) caused by the Marburg virus (MARV) generally appears with
flu-like symptoms and leads to severe hemorrhagic fever. It spreads via direct contact with …