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2008

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
Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithine transcarbamoylases.

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

Q. Wang, J. Xia, V. Guallar, G. Krilov, and E. R. Kantrowitz

2007

A quantum-chemical picture of hemoglobin affinity.

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

R. E. Alcantara, C. Xu, T. G. Spiro, 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
Hydrogen bonding pathways in human dihydroorotate dehydrogenase.

The journal of physical chemistry. B

Y. A. Small, V. Guallar, A. V. Soudackov, and S. Hammes-Schiffer

2005

A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding.

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

V. Guallar, and K. Borrelli
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

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