Scoring functions are ubiquitous in structure-based drug design as an aid to predicting
binding modes and estimating binding affinities. Ideally, a scoring function should be …

β-amyloid cleaving enzyme 1 (BACE1) is regarded as an important target of drug design
toward the treatment of Alzheimer's disease (AD). In this study, three separate molecular …

Recent advances in computational power and algorithms have enabled molecular dynamics
(MD) simulations to reach greater time scales. However, for observing conformational …

Environmental endocrine disruptors (EEDs), a class of molecules that are widespread in our
environment, may adversely affect the endocrine system. Exploring the interactions between …

The severe acute respiratory syndrome virus-2 (SARS CoV-2) infection has resulted in the
current global pandemic. The binding of SARS CoV-2 spike protein receptor-binding domain …

Mangiferin, a polyphenolic xanthone glycoside found in various botanical sources, including
mango (Mangifera indica L.) leaves, can exhibit a variety of bioactivities. Although …

The efficacy of 40 synthesized variants of 3, 5-diaryl-1H-pyrazole and spiropyrazoline'
derivatives as acetylcholinesterase inhibitors is verified using a quantitative three …

Malaria has spread in many countries, with a 12% increase in deaths after the coronavirus
disease 2019 pandemic. Malaria is one of the most concerning diseases in the Greater …

Accurate determination of the thermodynamic and molecular mechanical properties of
amino acids will contribute to a better understanding of their folding mechanisms. In this …