Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19

Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host–guest systems

“…The vDSSB methodology has been thoroughly described in ref. 23, 24, 26 and 74. Briefly, the method consists of two massively parallel computational steps independently applied to the two legs of the alchemical cycle, namely the HREM stage and the nonequilibrium alchemical stage.…”