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Mostrant 11 - 19 resultats de 19

2008

Mapping protein electron transfer pathways with QM/MM methods.

Journal of the Royal Society, Interface / the Royal Society

V. Guallar, and F. Wallrapp
Heme electron transfer in peroxidases: the propionate e-pathway.

The journal of physical chemistry. B

V. Guallar
Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway.

The journal of physical chemistry. A

F. Wallrapp, D. Masone, and V. Guallar

2006

The role of the heme propionates in heme biochemistry.

Journal of inorganic biochemistry

V. Guallar, and B. Olsen
The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study.

Journal of the American Chemical Society

A. Altun, V. Guallar, R. A. Friesner, S. Shaik, and W. Thiel
Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery.

Journal of the American Chemical Society

V. Guallar, A. A. Jarzecki, R. A. Friesner, and T. G. Spiro

2005

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis.

Annual review of physical chemistry

R. A. Friesner, and V. Guallar

2004

Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study.

Journal of the American Chemical Society

V. Guallar, and R. A. Friesner

2002

Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase.

Journal of the American Chemical Society

V. Guallar, B. F. Gherman, W. H. Miller, S. J. Lippard, and R. A. Friesner

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