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 …

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 …

Abstract In December 2019, COVID-19 epidemic was described in Wuhan, China, and the
infection has spread widely affecting hundreds of thousands. Herein, an effort was made to …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

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 …

Abstract At present, novel Coronavirus (2019-nCoV, the causative agent of COVID-19) has
caused worldwide social and economic disruption. The disturbing statistics of this infection …

The severe acute respiratory syndrome (SARS) coronavirus 2 (CoV-2) variant Omicron
spread more rapid than the other variants of SARS-CoV-2 virus. Mutations on the Spike (S) …

The COVID-19 global pandemic is an international health emergency. It is caused by the
SARS-CoV-2 virus, which binds with its trimeric Spike protein to the ACE2 receptor in the …