Assessing the performance of the g_mmpbsa tools to simulate the inhibition of oseltamivir to influenza virus neuraminidase by molecular mechanics Poisson-Boltzmann surface area methods

This study explores the effects of different force fields and solvent water on the free binding energy calculation of NA‐OS and its mutants using the Gromacs software and g_mmpbsa tool. The recommended calculation models selected for working with small molecule antiviral drug systems (as exampled by NA‐OS) are amber03‐tip4p, amber99sb‐tip3p, and amber99sb‐ildn‐tip3p.