A new method for ranking Tacrine derivatives binding affinities with Acetylcholinesterase via finite difference thermodynamic integration

Journal of Molecular Structure: THEOCHEM

Volumn 668, Issue 1, 2004, Pages 25-28

  Han, Daxiong ^a   Yang, Pin ^a  

^a SHANXI UNIVERSITY   (China)

Author keywords

Acetylcholinesterase; CVFF forcefield; Free energy; Tacrine derivatives; Thermodynamic integration

Indexed keywords

ACETYLCHOLINESTERASE; TACRINE DERIVATIVE;

ARTICLE; BINDING AFFINITY; CALCULATION; CORRELATION ANALYSIS; CORRELATION COEFFICIENT; ENERGY; THERMODYNAMICS;

EID: 0842324629     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.009     Document Type: Article

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