Insight into the interaction of human pancreatic lipase with potential anti-obesity drug, Cetilistat using a molecular docking and molecular dynamics simulation
The Human Immunodeficiency Virus type 1 protease enzyme (HIV-1 PR) is one of the most important targets of antiretroviral therapy used in the treatment of AIDS patients. The success of protease-inhibi
Data includes all of the trajectories (2000) of classical all-atom molecular dynamics (MD) simulations of lopinavir at the binding pocket of SARS-CoV2 main protease target. In order to decrease the si
Molecular Dynamics Simulations (500 nanoseconds) of Durvalumab in complex with Programmed death-ligand 1 at 312K (39°C). Includes PDB files obtained every 50 ns.
PyMol session file (.pse) files of the structure of ALK in complex with NVL-655 (original PDB accession 9GBE) with in-silico mutated residues as reported in figure 4. Computational mutagenesis
