Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase

Theoretical Chemistry Accounts

Volumn 109, Issue 3, 2003, Pages 160-168

  Hurley, M M ^a   Wright, J B ^b   Lushington, G H ^c   White, W E ^d  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b DEVELOPMENT AND ENGINEERING CENTER   (United States)

^c UNIVERSITY OF KANSAS   (United States)

^d EDGEWOOD CHEMICAL BIOLOGICAL CENTER   (United States)

Author keywords

Acetylcholinesterase; IMOMM; Nerve agent; Simulation

Indexed keywords

ACETYLCHOLINESTERASE; AMINO ACID;

ACCURACY; AMINO ACID ANALYSIS; ANALYTIC METHOD; CONFERENCE PAPER; EMPIRICISM; ENZYME MECHANISM; INTERMETHOD COMPARISON; MACROMOLECULE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; NERVE; NUCLEAR MAGNETIC RESONANCE; PREDICTION; PROTEIN HYDROLYSIS; QUANTUM MECHANICS; REACTION ANALYSIS; RELIABILITY; SIMULATION; THEORETICAL MODEL;

EID: 0038394625     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0424-0     Document Type: Conference Paper

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