Previously, we have provided a tutorial on molecular dynamics (MD) simulation of a protein using GROMACS [1] and its result analysis [2]. In this article, we will perform MD simulation for a protein-ligand complex using GROMACS [3, 4]. In this tutorial, we are going to simulate chain A of Human Serum Albumin (HSA) complexed with … Continue reading Tutorial: MD Simulation of a Protein-Ligand Complex using GROMACS