Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration

Journal of Chemical Information and Modeling

Volumn 53, Issue 8, 2013, Pages 2018-2032

  Tosso, Rodrigo D ^a   Andujar, Sebastian A ^a   Gutierrez, Lucas ^a   Angelina, Emilio ^a,b   Rodríguez, Ricaurte ^c   Nogueras, Manuel ^d   Baldoni, Héctor ^a   Suvire, Fernando D ^a   Cobo, Justo ^d   Enriz, Ricardo D ^a  

^a UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

^b UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

^c UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

^d UNIVERSITY OF JAÉN   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR MODELING; QUANTUM THEORY;

BINDING INTERACTION; DIHYDROFOLATE REDUCTASE; MOLECULAR ASPECTS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MODELING STUDIES; POTENTIAL INHIBITORS; QUANTUM THEORY OF ATOMS IN MOLECULES; QUANTUM-MECHANICAL CALCULATION;

BINDING ENERGY;

DIHYDROFOLATE REDUCTASE; FOLIC ACID ANTAGONIST;

ARTICLE; CHEMISTRY; ELECTRON; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY; THERMODYNAMICS;

ELECTRONS; FOLIC ACID ANTAGONISTS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS;

EID: 84883242498     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400178h     Document Type: Article

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