Configurational preferences of arylamide α-helix mimetics via alchemical free energy calculations of relative binding affinities

Journal of Physical Chemistry B

Volumn 116, Issue 35, 2012, Pages 10856-10869

  Fuller, Jonathan C ^a,b   Jackson, Richard M ^a   Shirts, Michael R ^b  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b University of Virginia   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; FUNCTIONAL GROUPS; KNOWLEDGE REPRESENTATION; MOLECULAR DYNAMICS; PHASE SPACE METHODS; STATISTICAL MECHANICS;

ANTIPARALLEL CONFIGURATION; ARYLAMIDE; BINDING AFFINITIES; DOCKING METHODS; EXPLICIT WATER; FREE-ENERGY CALCULATIONS; MIMETICS; MOLECULAR DOCKING; PARALLEL CONFIGURATION; PHASE-SPACE OVERLAP; PROTEIN FLEXIBILITY; REALISTIC SYSTEMS; RELATIVE BINDING AFFINITY; RELATIVE FREE ENERGY;

FREE ENERGY;

EID: 84865181920     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp209041x     Document Type: Article

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