One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …

Background: Some studies have suggested that statins, which have cholesterol-lowering
and anti-inflammatory properties, may have antitumor effects. Effects of statins on …

Atrazine (ATR), one of the most used herbicides worldwide, causes persistent contamination
of water and soil due to its high resistance to degradation. ATR is associated with low fertility …

Nano-biotechnology crosses the boundaries between physics, biochemistry and
bioengineering, and has profound implications for the biomedical engineering industry. This …

The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum
albumin (HSA) is investigated using density functional theory (DFT) calculations within a …

The impact of vaccination on the world's population is difficult to calculate. For developing
different types of vaccines, adjuvants are substances added to vaccines to increase the …

Background: The RNA-dependent RNA polymerase (RdRp) complex, essential in viral
transcription and replication, is a key target for antiviral therapeutics. The core unit of RdRp …

In this study, theoretical investigations of the anti-hypercholesterolemia molecule diethyl 3-
hydroxyglutarate (D3HG) have been carried out using DFT techniques. Vibrational spectral …

Much of the recent excitement in the cancer immunotherapy approach has been generated
by the recognition that immune checkpoint proteins, like the receptor PD-1, can be blocked …