SAMPL9 blind predictions using nonequilibrium alchemical approaches
Piero Procacci,
Guido Guarnieri
Abstract:We present our blind predictions for the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL), 9th challenge, focusing on binding of WP6 (carboxy-pillar[6]arene) with ammonium/diammonium cationic guests. Host-guest binding free energies have been calculated using the recently developed virtual double system single box approach, based on the enhanced sampling of the bound and unbound end-states followed by fast switching nonequilibrium alchemical simulations [M Macchiagodena, M Pagliai, M Karr… Show more
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