Ponencia
Developing an automated MMGBSA-based protocol to es•timate binding free energies of protein-ligand complexes
Fecha
2014Institución
Resumen
Computer-aided drug design1 have had a high relevance in the inves ga on of the interac on of small organic molecules
with molecular targets of clinical interest, being the most fundamental goal the predic on of whether a given molecule
will bind or n