Publications

  • Frank Wallrapp, Alexander Voityuk, and Victor Guallar, Temperature Effects on Donor-Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study , Journal of Chemical Theory and Computation, 10:3341-3348, (2010)

  • Kenneth Borrelli, Benjamin Cossins, and Victor Guallar, Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility J. Comp. Chem., 31: 1224-35 (2010)

  • Victor Guallar and Frank Wallrapp, QM/MM methods: looking inside heme proteins biochemistry., Biophys Chem, 149: 1-11 (2010)

  • Vangelis Daskalakis, Stavros Farantos, Victor Guallar and Constantinos Varotsis, Vibrational Resonances and Cu-B Displacement Controlled by Proton Motion in Cytochrome c Oxidase Journal of Physical Chemistry B, 114: 1136-1143 (2010)

  • Frank Wallrapp, Alexander Voityuk, and Victor Guallar, Solvent Effects on Donor-Acceptor Couplings in Peptides. A Combined QM and MD Study, Journal of Chemical Theory and Computation, 5:3312-3320, (2009)

  • Victor Guallar, Changyuan Lu, Kenneth Borrelli, Tsuyoshi Egawa and Syun-Ru Yeh. Ligand Migration in the Truncated Hemoglobin-II from Mycobacterium tuberculosis. Journal of Biological Chemistry, 284: 3106-3116 (2009)

  • Fenosa, A; Fuste, E; Ruiz, L, et al.Veiga-Crespo P, Vinuesa T, Guallar V, Villa TG and Vinas M. Role of TolC in Klebsiella oxytoca resistance to antibiotics.J Journal of Antimicrobiual Chemotherapy. 63: 668-674 (2009)

  • Satish Rao, Stefan Balint, Benjamin Cossins, Victor Guallar, and Dmitri Petrov. Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers. Biophys. J. , 96: 2043-2047(2009)

  • Pipirou, Z; Guallar, V; Basran, J, et al. Peroxide-Dependent Formation of a Covalent Link between Trp51 and the Heme in Cytochrome c Peroxidase Biochemistry 48: 3593-3599 (2009)

  • Frank Wallrapp, Diego Masone and Victor Guallar, Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway Mapping protein electron transfer pathways with QM/MM methods, J Phys Chem B, 50: 12989-12994, (2008).

  • Qin Wang, Jiarong Xia, Victor Guallar, Goran Krilov, and Evan R. Kantrowitz. Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithne transcarbamoylases. Proc. Natl. Acad. of Science, 105:16918-16923 (2008).

  • Victor Guallar. Heme Electron Transfer in Peroxidases: The Propionate e-Pathway. J Phys Chem B, 112: 13460-13464, (2008)

  • Victor Guallar and Frank Wallrapp, Mapping protein electron transfer pathways with QM/MM methods, Journal of the Royal Society Interface, 5: S233-S239 (2008).

  • Marcelo A. Marti, Axel Bidon-Chanal, Alejandro Crespo, Syun-Ru Yeh, Victor Guallar, F. Javier Luque, and Dario A. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N, Journal of the American Chemical Society, 130: 1688-1693 (2008). CLAVE: A

  • Raul Alcantara, Changliang Xu, Thomas G Spiro and Victor Guallar. A quantum chemistry picture of hemoglobin affinity. Proc. Natl. Acad. of Science, 104 18451-18455 (2007).

  • Marcelo A. Marti, Luciana Capece, Axel Bidon-Chanal, Alejandro Crespo, Victor Guallar, F. Javier Luque, and Dario A. Estrin. NO reactivity with globins as investigated through computer simulation, Methods in Enzymology, 437: 477-498 (2007) .

  • Marcelo A. Marti, Axel Bidon-Chanal, Alejandro Crespo, Syun-Ru Yeh, Victor Guallar, F. Javier Luque, and Dario A. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N, Journal of the American Chemical Society, 130: 1688-1693 (2008).

  • Ahmed Altun, Victor Guallar, Richard A. Friesner, Sason Shaik and Walter Thiel. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450(cam) catalysis: A QM/MM study. Journal of the American Chemical Society, 128: 3924-3925, (2006)

  • Victor Guallar, Andrjez Jarzecki, Richard A. Friesner, and Thomas H Spiro. Modeling of ligation-induced helix/loop displacements in myoglobin: Toward an understanding of hemoglobin Allostery. Journal of the American Chemical Society, 128: 5427-5435, (2006)

  • Victor Guallar and Brett Olsen. The role of the heme propionates in heme biochemistry. Journal of Inorganic Biochemistry 100: 755-760, (2006)

  • Victor Guallar and Kenneth P. Borrelli. A Novel Binding Mechanism in Protein-Nucleotide Interaction. Implication for U1A RNA binding. Proc. Natl. Acad. of Science, 102: 3954-3959 (2005)

  • Kenneth W. Borrelli, Andreas Vitalis, Raul Alcantara and Victor Guallar.Protein energy landscape exploration. A novel Monte Carlo technique. Implications on camphor ligand binding. Journal of Chemical Theory and Computation, 6:1304-1311, (2005)

  • Richard A. Friesner and Victor Guallar. Ab Initio Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Methods for Studying Enzymatic Catalysis.  Ann. Rev. Phys. Chem. 56 May (2005)

  • Art E. Cho, Victor Guallar, Bruce J. Berne, Richard Friesner. Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach. Journal of Computational Chemistry, 26, 915-931, (2005)

  • Victor Guallar, Matthew P. Jacobson, Ann McDermott and Richard A. Friesner. Computational Modeling of the Cataltic Reaction in Triose Phosphate Isomerase. Journal of Molecular Biology. 337(1): 227-239, (2004)

  • Victor Guallar and Richard A. Friesner. Cytochrome P450CAM Enzymatic Catalysis Cycle: A Quantum Mechanics/Molecular Mechanics Study. Journal of the American Chemical Society. 126(27): 8501-8508, (2004)