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

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

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 38(2017), 15 vom: 05. Juni, Seite 1238-1251
1. Verfasser: Raman, E Prabhu (VerfasserIn)
Weitere Verfasser: Lakkaraju, Sirish Kaushik, Denny, Rajiah Aldrin, MacKerell, Alexander D Jr
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2017
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't CGenFF CHARMM General Force Field SILCS SSFEP ack1 computational chemistry computer-aided drug design mehr... molecular dynamics p38 map kinase CC2D1A protein, human DNA-Binding Proteins Ligands Small Molecule Libraries p38 Mitogen-Activated Protein Kinases EC 2.7.11.24
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