Exploració per autor "Juárez-Jiménez, Jordi"
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Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands
Viayna, Antonio; Juárez-Jiménez, Jordi; Barril, Xavier; Luque, F. Javier (Barcelona Supercomputing Center, 2015-05-05)
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Accés obertDetermining the conformational penalty required for adopting the bioactive conformation is still a challenging question in drug design, because a small uncertainty in this free energy component can lead to significant ...