Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches
Raman, E. Prabhu, Lakkaraju, Sirish Kaushik, Denny, Rajiah Aldrin, MacKerell, Alexander D.Langue:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.24522
Date:
October, 2016
Fichier:
PDF, 781 KB
english, 2016