Victor Guallar Tasies

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
• Molecular dynamics simulations of salicylate effects on the micro- and mesoscopic properties of a dipalmitoylphosphatidylcholine bilayer.

  Biochemistry

  Y. Song, V. Guallar, and N. A. Baker

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

• Proton-transfer dynamics in the activation of cytochrome P450eryF.

  Journal of the American Chemical Society

  V. Guallar, D. L. Harris, V. S. Batista, and W. H. Miller
• 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