Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand-protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site

Computational and Theoretical Chemistry

Volumn 1051, Issue , 2015, Pages 79-92

  Bigler, Diana J ^a   Peterson, Larryn W ^a   Cafiero, Mauricio ^a  

^a RHODES COLLEGE   (United States)

Author keywords

DFT; Dopamine; Hydrogen bonds; MP2; Resveratrol; Sulfotransferase

Indexed keywords

EID: 84919359983     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.10.031     Document Type: Article

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