Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis

Computational and Theoretical Chemistry

Volumn 1080, Issue , 2016, Pages 56-65

  Barrera Guisasola, Exequiel E ^a,b   Gutiérrez, Lucas J ^a,b   Salcedo, Rodrigo E ^a,b   Garibotto, Francisco M ^a,b   Andujar, Sebastián A ^a,b   Enriz, Ricardo D ^a,b   Rodríguez, Ana M ^a,b  

^a UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

^b Facultad de Ciencias Naturales e Instituto M Lillo   (Argentina)

Author keywords

Amyloid peptide; Mimetic peptide inhibitor; MM GBSA analysis; Molecular dynamics simulation; ONIOM QTAIM study

Indexed keywords

EID: 84957991216     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2016.02.002     Document Type: Article

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