Graph neural network (GNN)-based deep learning (DL) models have been widely
implemented to predict the experimental aqueous solvation free energy, while its prediction …

Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …

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

Background and aim A novel coronavirus, called the severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some …

Antibiotic resistance (AR) is the resistance mechanism pattern in bacteria that evolves over
some time, thus protecting the bacteria against antibiotics. AR is due to bacterial evolution to …

4-Hydroxyphenylpyruvate dioxygenase (HPPD) is a functional protein existing in almost all
aerobic organisms. In the field of agricultural chemicals, HPPD is acknowledged to be one of …

Camptothecin (CPT) is a prominent molecule in natural product research because of its
application prospects in medicine and agriculture. In this study, CPT and its derivatives were …

The emergence of the severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2)
with the most contagious variants, alpha (B. 1.1. 7), beta (B. 1.351), delta (B. 1.617. 2), and …

Investigating protein–protein interactions is crucial for understanding cellular biological
processes because proteins often function within molecular complexes rather than in …

Exploring novel p-hydroxyphenylpyruvate dioxygenase (EC 1.13. 11.27, HPPD) inhibitors
has become one of the most promising research directions in herbicide innovation. On the …