Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

In recent years, investigations on molecular interaction mechanisms between food proteins
and ligands have attracted much interest. The interaction mechanisms can supply much …

Conspectus In chemistry and materials science, researchers and engineers discover,
design, and optimize chemical compounds or materials with their professional knowledge …

Computer-aided drug design techniques are today largely applied in medicinal chemistry. In
particular, receptor-based virtual screening (VS) studies, in which molecular docking …

Vascular wilt of tomato caused by Fusarium oxysporum f. sp. lycopersici (FOL) is one of the
most devastating diseases, that delimits the tomato production worldwide. Fungal short …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have
advanced substantially over the past two decades, thanks to continuous computer hardware …

Cheminformatics utilizing machine learning (ML) techniques have opened up a new horizon
in drug discovery. This is owing to vast chemical space expansion with rocketing numbers of …

The urgent need for SARS-CoV-2 controls has led to a reassessment of approaches to
identify and develop natural product inhibitors of zoonotic, highly virulent, and rapidly …

Although beam emittance is critical for the performance of high-brightness accelerators,
optimization is often time limited as emittance calculations, commonly done via quadrupole …