The severe acute respiratory syndrome (SARS) coronavirus 2 (CoV-2) variant Omicron
spread more rapid than the other variants of SARS-CoV-2 virus. Mutations on the Spike (S) …

The results of cognate docking with the prepared Astex dataset provided by the organizers
of the “Docking and Scoring: A Review of Docking Programs” session at the 241st ACS …

Isothermal titration calorimetry (ITC) is a fast, accurate and label‐free method for measuring
the thermodynamics and binding affinities of molecular associations in solution. Because the …

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 …

Odorant-binding proteins (OBPs) are the main olfactory proteins of mosquitoes, and their
structures have been widely explored to develop new repellents. In the present study, we …

Protein–protein interfaces are considered difficult targets for small-molecule protein–protein
interaction modulators (PPIMs). Here, we present for the first time a computational strategy …

A family of huprine–tacrine heterodimers has been developed to simultaneously block the
active and peripheral sites of acetylcholinesterase (AChE). Their dual site binding for AChE …

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 …