By the combined use of powder and single-crystal X-ray diffraction, solid-state NMR, and
molecular modeling, the crystal structures of two systems containing the unusually large …

The effect of different treatments of the nonbonded interactions in simulations employing the
recently introduced GROMOS-compatible 2016H66 force field is evaluated based on …

The escalation of many coronavirus variants accompanied by the lack of an effective cure
has motivated the hunt for effective antiviral medicines. In this regard, 18 Saudi Arabian …

The therapeutic success of peptidic GLP-1 receptor agonists for treatment of type 2 diabetes
mellitus (T2DM) motivated our search for orally bioavailable small molecules that can …

The branched-chain amino acid transaminases (BCATs) are enzymes that catalyze the first
reaction of catabolism of the essential branched-chain amino acids to branched-chain keto …

Decades of hardware, methodological, and algorithmic development have propelled
molecular dynamics (MD) simulations to the forefront of materials-modeling techniques …

The efficient processing of base metal sulfide ores and sulfidic gold ores is sometimes
compromised by the presence of carbonaceous material (CM). One common way of dealing …

Mycobacterium tuberculosis is responsible for tuberculosis (TB) all over the world. Despite
tremendous advancements in biomedical research, new treatment approaches, and …

Over-expressed polo-like kinases 1, a key regulator of cell mitosis, is associated with
carcinogenesis and poor prognosis. It is very necessary to develop a reliable computational …

As a plant used in both food and medicine, Sauropus spatulifolius is consumed widely as a
natural herbal tea, food source, and Chinese medicine. Inspired by its extensive …