Article ISI SCOPUS
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN  (2016)

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

Ignjatovic, MM; Caldararu, O; Dong, G; Munoz-Gutierrez, C; Adasme-Carreno, F; Ryde, U

Keywords: qm/mm, MM/GBSA, Ligand-binding affinity, Induced-fit docking, Big-QM, Free-energy perturbation, Continuum solvation, Bennett acceptance ratio, D3R grand challenge, Blind-test competition

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Título según WOS: Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Título según SCOPUS: Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Título de la Revista: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volumen: 30
Número: 9
Editorial: Springer
Fecha de publicación: 2016
Página de inicio: 707
Página final: 730
Idioma: English
DOI:

10.1007/s10822-016-9942-z
Notas: ISI, SCOPUS