A practical quantum mechanics molecular mechanics method for the dynamical study of reactions in biomolecules

Advances in Protein Chemistry and Structural Biology

Volumn 100, Issue , 2015, Pages 67-88

  Mendieta Moreno, Jesús I ^a,b   Marcos Alcalde, Iñigo ^b   Trabada, Daniel G ^a   Gómez Puertas, Paulino ^b   Ortega, José ^a   Mendieta, Jesús ^b,c  

^a Ciudad Universitaria de Cantoblanco   (Spain)

^b CENTRO DE BIOLOGÍA MOLECULAR SEVERO OCHOA   (Spain)

^c UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Biomolecules; Catalytic mechanisms; DFT; Enzymatic reactions; Molecular dynamics; QM MM; TIM

Indexed keywords

TRIOSEPHOSPHATE ISOMERASE; CARBON; GLUTAMIC ACID; OXYGEN; PROTON;

AMBER METHOD; CATALYSIS; CHEMICAL ANALYSIS; CHEMICAL REACTION; CONFERENCE PAPER; CONFORMATIONAL TRANSITION; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ENZYME MECHANISM; ENZYME STRUCTURE; FIREBALL METHOD; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; STATIC ELECTRICITY; BIOCATALYSIS; CHEMISTRY; COMPUTER PROGRAM; HUMAN; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

BIOCATALYSIS; CARBON; GLUTAMIC ACID; HUMANS; MOLECULAR DYNAMICS SIMULATION; OXYGEN; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; PROTONS; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS; TRIOSE-PHOSPHATE ISOMERASE;

EID: 84947496205     PISSN: 18761623     EISSN: None     Source Type: Book Series    
DOI: 10.1016/bs.apcsb.2015.06.003     Document Type: Conference Paper

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