Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

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 General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …

Deep learning is an important branch of artificial intelligence that has been successfully
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …

Abstract Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …

It would often be useful in computer simulations to use an implicit description of solvation
effects, instead of explicitly representing the individual solvent molecules. Continuum …

The Kirsten rat sarcoma (KRAS) oncoprotein has been on drug hunters list for decades now.
Initially considered undruggable, recent advances have successfully broken the jinx through …

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 …

Protein–protein interactions form central elements of almost all cellular processes.
Knowledge of the structure of protein–protein complexes but also of the binding affinity is of …