Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function

Interdisciplinary Sciences – Computational Life Sciences

Volumn 1, Issue 1, 2009, Pages 55-60

  De Courcy, B ^a   Gresh, N ^a   Piquemal, J P ^b,c  

^a Laboratoire de Pharmacochimie   (France)

^b SORBONNE UNIVERSITÉ   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

alcohol dehydrogenase; electron localization function (ELF); energy decomposition analysis; hardness; lone pair; metalloenzyme; softness; zinc

Indexed keywords

ALCOHOL DEHYDROGENASE; LIGAND; METALLOPROTEIN; ZINC;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; ENZYME ACTIVE SITE; METABOLISM; THERMODYNAMICS;

ALCOHOL DEHYDROGENASE; CATALYTIC DOMAIN; ELECTRONS; LIGANDS; METALLOPROTEINS; MODELS, MOLECULAR; THERMODYNAMICS; ZINC;

EID: 77950647355     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-008-0027-0     Document Type: Article

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