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 …

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

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 …

Recent medical advances have exploited the ability to address a given disease at the
underlying level of transcription and translation. These treatment paradigms utilize nucleic …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

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

Posttraumatic stress disorder (PTSD) is a serious psychosis leading to cognitive impairment.
To restore cognitive functions for patients, the main treatments are based on medication or …

The computer-aided drug design field is constituted by a wide range of different approaches
that can be roughly classified as either ligand-or receptor-based techniques. In order to …

Designing a reliable computational methodology to calculate protein: ligand standard
binding free energies is extremely challenging. The large change in configurational enthalpy …

nCov has caused more than 80 deaths as of 27 January 2020 in China, and infection cases
have been reported in more than 10 countries. However, there is no approved drug to treat …