How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations

Journal of Chemical Theory and Computation

Volumn 11, Issue 6, 2015, Pages 2670-2679

  Kaus, Joseph W ^a,b   Harder, Edward ^a   Lin, Teng ^a   Abel, Robert ^a   McCammon, J Andrew ^b,c   Wang, Lingle ^a  

^a Schödinger Inc   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c San Diego   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND; STRESS ACTIVATED PROTEIN KINASE 1;

BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

BINDING SITES; LIGANDS; MITOGEN-ACTIVATED PROTEIN KINASE 8; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 84931266018     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00214     Document Type: Article

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