Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

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 …

Protein-ligand interaction is an imperative subject in structure-based drug design and
protein function prediction process. Molecular docking is a computational method which …

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …

Magnetic nanoparticles were functionalized with polyethylenimine (PEI) and activated with
epoxy. This support was used to immobilize Lipase (Eversa® Transform 2.0)(EVS) …

Highlights•Fragment-based drug design (FBDD) is revolutionizing the identification and
optimization of new drug candidates.•Molecular simulations-based approaches are …

Computational approaches are very necessary and useful resources in the process of drug
development. The goal of drug development is to identify a chemical compound that can fit …

Protein dynamics play an important role in small molecule binding and can pose a
significant challenge in the identification of potential binding sites. Cryptic binding sites have …