The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …

Amoxicillin, ampicillin, and cloxacillin are three semi-synthetic antibiotic compounds that
pollute wastewaters. Antibiotic compounds demonstrate resistance against conventional …

We report an automated workflow for production free-energy simulation setup and analysis
(ProFESSA) using the GPU-accelerated AMBER free-energy engine with enhanced …

With industry progress, environmental problems have begun to threaten human health.
Among them, water pollution is closely related to human life and has attracted researchers' …

Alchemical free-energy methods based on molecular dynamics (MD) simulations have
become important tools to identify modifications of small organic molecules that improve …

Molecular simulations, including quantum mechanics (QM), molecular mechanics (MM), and
multiscale QM/MM modeling, have been extensively applied to understand the mechanism …

Slow-release delivery systems are needed to ensure long-term sustained treatments for
retinal diseases such as age-related macular degeneration and diabetic retinopathy, which …

Constant pH molecular dynamics (MD) is a powerful technique that allows the protonation
state of residues to change dynamically, thereby enabling the study of pH dependence in a …

Accurate and rapid predictions of the binding affinity of a compound to a target are one of the
ultimate goals of computer aided drug design. Alchemical approaches to free energy …