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Volumn 56, Issue 1-2, 2002, Pages 13-19

Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions

(12) Colombo, Maria Carola a Guidoni, Leonardo a Laio, Alessandro a Magistrato, Alessandra a Maurer, Patrick a Piana, Stefano a Röhrig, Ute a Spiegel, Katrin a Sulpizi, Marialore a VandeVondele, Joost a Zumstein, Martin a Röthlisberger, Ursula a

a LABORATORY OF INORGANIC CHEMISTRY (Switzerland)

Author keywords

Car Parrinello first principles molecular dynamics; Computational chemistry; Enantioselective catalysis; Enzymatic reactions; QM MM simulations

Indexed keywords

COPPER; GALACTOSE OXIDASE; METAL COMPLEX; PRION PROTEIN; RHODOPSIN;

ANALYTIC METHOD; ARTICLE; ATOM; BINDING SITE; BIOMIMETICS; CALCULATION; CATALYSIS; CHEMICAL REACTION; COMPUTER SIMULATION; CRYSTAL STRUCTURE; ENANTIOSELECTIVITY; ENVIRONMENT; ENZYME MECHANISM; ISOMERISM; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PROTEIN STRUCTURE; VISION;

EID: 0036051467 PISSN: 00094293 EISSN: None Source Type: Journal
DOI: 10.2533/000942902777680865 Document Type: Article

Times cited : (62)

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