Generating the topology of small molecules/ligands is an important step in molecular dynamics (MD) Simulation. We explained it in previous articles as part of MD simulation...
GROMACS [1] offers a vast range of functions when it comes to molecular dynamics simulation. Today, we are going to explore it for the simulation of...
It is computationally costly to predict target proteins for query compounds or a chemical library to be run on a local computer. A new tool called...
