Publications

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Showing 1 - 8 results of 8

2006

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
Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach.

Journal of computational chemistry

A. E. Cho, V. Guallar, B. J. Berne, and R. A. Friesner

2004

Computational modeling of the catalytic reaction in triosephosphate isomerase.

Journal of molecular biology

V. Guallar, M. Jacobson, A. McDermott, and R. A. Friesner
Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study.

Journal of the American Chemical Society

V. Guallar, and R. A. Friesner

2003

Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450.

Proceedings of the National Academy of Sciences of the United States of America

V. Guallar, M-H. Baik, S. J. Lippard, 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