On the way to real time protein-ligand sampling
Tipus de documentText en actes de congrés
Data publicació2015-05-05
EditorBarcelona Supercomputing Center
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
Protein-ligand binding free energy is one of the keystones of drug design, and developing a fast method to calculate it would have great impact in personalized medicine. However, it is a daunting task for computational methods, since the conformational space is rugged, having a lot of metastable states that hinder the exploration. Using PELE and an adaptive sampling scheme, one can quickly get thermodynamic properties by traversing the conformational space on a simulation time scale (24h). We show the performance on a new benchmark of a series of different families of proteins and ligands with a large range of binding free energy differences (about 8 kcal/mol).
CitacióLecina-Casas, Daniel; Takahashi, Ryoji; Guallar, Victor. On the way to real time protein-ligand sampling. A: 3rd BSC International Doctoral Symposium. "Book of abstracts". Barcelona: Barcelona Supercomputing Center, 2015, p. 124-126.
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