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Publication : journal of computer-aided molecular design

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Academic Journal

DFT-based prediction of reactivity of short-chain alcohol dehydrogenase.

Authors : Stawoska, I.¹; Dudzik, A.²; Wasylewski, M.

Subjects: *Alcohol dehydrogenase; *Density functional theory; *Reaction mechanisms (Chemistry)

Source: Journal of Computer-Aided Molecular Design. Jun2017, Vol. 31 Issue 6, p587-602. 16p.

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Academic Journal

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.

Authors : Pérez-Gallegos, Ayax¹; Garcia-Viloca, Mireia¹; González-Lafont, Àngels¹

Subjects: *Quantum mechanics/molecular mechanics; *Phosphorylation; *Catalysts

Source: Journal of Computer-Aided Molecular Design. Nov2014, Vol. 28 Issue 11, p1077-1091. 15p.

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Academic Journal

Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase.

Authors : Graf, Michael¹; Bren, Urban; Haltrich, Dietmar¹

Subjects: *Molecular dynamics; *Flavoproteins; *Protein-ligand interactions

Source: Journal of Computer-Aided Molecular Design. Apr2013, Vol. 27 Issue 4, p295-304. 10p. 3 Diagrams, 3 Charts, 3 Graphs.

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Academic Journal

Modeling chemical reactions for drug design.

Authors : Gasteiger, Johann¹

Subjects: *Drug design; *Chemical reactions; *Reaction mechanisms (Chemistry)

Source: Journal of Computer-Aided Molecular Design. Jan2007, Vol. 21 Issue 1-3, p33-52. 20p. 22 Diagrams, 1 Chart, 4 Graphs.

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