Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity

Quantitative Structure-Activity Relationships

Volumn 21, Issue 2, 2002, Pages 119-127

  Guidoni, Leonardo ^a   Maurer, Patrick ^a   Piana, Stefano ^a   Rothlisberger, Ursula ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Biomimetic compounds; Car Parrinello first principles molecular dynamics; Density functional theory; Enantioselective catalysis; QM MM simulations; Radiopharmaceuticals; Transition metals

Indexed keywords

BIOMIMETICS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; EMBEDDED SYSTEMS; ENANTIOSELECTIVITY; METAL COMPLEXES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODELING; QUANTUM THEORY; TRANSITION METAL COMPOUNDS;

BIOMIMETIC COMPOUNDS; CAR-PARRINELLO FIRST-PRINCIPLE MOLECULAR DYNAMIC; DENSITY-FUNCTIONAL-THEORY; ENANTIOSELECTIVE CATALYSIS; FIRST PRINCIPLES MOLECULAR DYNAMICS; HYBRID CARS; MECHANIC MODEL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATIONS; RADIOPHARMACEUTICAL; TRANSITION-METAL CENTERS;

TRANSITION METALS;

ENZYME; METAL COMPLEX; METALLOENZYME; RADIOPHARMACEUTICAL AGENT; SOLVENT; UNCLASSIFIED DRUG;

ARTICLE; BIOMIMETICS; CALCULATION; CATALYST; CHEMICAL BINDING; CHEMICAL INTERACTION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; ENANTIOSELECTIVITY; ENERGY TRANSFER; FLUORINATION; FORCE; HYBRID; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; THEORETICAL MODEL;

EID: 0036329949     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3838(200207)21:2<119::AID-QSAR119>3.0.CO;2-B     Document Type: Article

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