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Papers authored by Guallar V

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Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase.

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Pipirou Z, Guallar V, Basran J, Metcalfe CL, Murphy EJ, Bottrill AR, Mistry SC, and Raven EL

Biochemistry 48(16):3593-9, 2009 Apr 28 - Who cited this? | PubMed ID: 19249872 | Fulltext

Role of TolC in Klebsiella oxytoca resistance to antibiotics.

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Fenosa A, Fusté E, Ruiz L, Veiga-Crespo P, Vinuesa T, Guallar V, Villa TG, and Viñas M

The Journal of antimicrobial chemotherapy 63(4):668-74, 2009 Apr - Who cited this? | PubMed ID: 19240073 | Fulltext

Ligand Migration in the Truncated Hemoglobin-II from Mycobacterium tuberculosis: THE ROLE OF G8 TRYPTOPHAN.

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Guallar V, Lu C, Borrelli K, Egawa T, and Yeh SR

The Journal of biological chemistry 284(5):3106-16, 2009 Jan 30 - Who cited this? | PubMed ID: 19019831 | Fulltext

Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers.

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Rao S, Bálint S, Cossins B, Guallar V, and Petrov D

Biophysical journal 96(1):209-16, 2009 Jan - Who cited this? | PubMed ID: 18931252 | Fulltext

Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway (dagger).

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Wallrapp F, Masone D, and Guallar V

The journal of physical chemistry. A 112(50):12989-94, 2008 Dec 18 - Who cited this? | PubMed ID: 18823106 | Fulltext

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

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Wang Q, Xia J, Guallar V, Krilov G, and Kantrowitz ER

Proceedings of the National Academy of Sciences of the United States of America 105(44):16918-23, 2008 Nov 4 - Who cited this? | PubMed ID: 18971327 | Fulltext

Heme Electron Transfer in Peroxidases: The Propionate e-Pathway.

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Guallar V

The journal of physical chemistry. B, 2008 Sep 25 - Who cited this? | PubMed ID: 18816089 | Fulltext

Mapping protein electron transfer pathways with QM/MM methods.

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Guallar V and Wallrapp F

Journal of the Royal Society, Interface / the Royal Society, 2008 Apr 29 - Who cited this? | PubMed ID: 18445553 | Fulltext

Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N.

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Martí MA, Bidon-Chanal A, Crespo A, Yeh SR, Guallar V, Luque FJ, and Estrin DA

Journal of the American Chemical Society 130(5):1688, 2008 Feb 6 - Who cited this? | PubMed ID: 18189394 | Fulltext

Nitric oxide reactivity with globins as investigated through computer simulation.

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Marti MA, Capece L, Bidon-Chanal A, Crespo A, Guallar V, Luque FJ, and Estrin DA

Methods in enzymology 437:477, 2008 - Who cited this? | PubMed ID: 18433643 | Fulltext

A quantum-chemical picture of hemoglobin affinity.

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Alcantara RE, Xu C, Spiro TG, and Guallar V

Proceedings of the National Academy of Sciences of the United States of America 104(47):18451-5, 2007 Nov 20 - Who cited this? | PubMed ID: 18003918 | Fulltext

Hydrogen bonding pathways in human dihydroorotate dehydrogenase.

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Small YA, Guallar V, Soudackov AV, and Hammes-Schiffer S

The journal of physical chemistry. B 110(39):19704, 2006 Oct 5 - Who cited this? | PubMed ID: 17004840 | Fulltext

Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery.

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Guallar V, Jarzecki AA, Friesner RA, and Spiro TG

Journal of the American Chemical Society 128(16):5427-35, 2006 Apr 26 - Who cited this? | PubMed ID: 16620114 | Fulltext

The role of the heme propionates in heme biochemistry.

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Guallar V and Olsen B

Journal of inorganic biochemistry 100(4):755-60, 2006 Apr - Who cited this? | PubMed ID: 16513175 | Fulltext

The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study.

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Altun A, Guallar V, Friesner RA, Shaik S, and Thiel W

Journal of the American Chemical Society 128(12):3924-5, 2006 Mar 29 - Who cited this? | PubMed ID: 16551096 | Fulltext

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

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Song Y, Guallar V, and Baker NA

Biochemistry 44(41):13425-38, 2005 Oct 18 - Who cited this? | PubMed ID: 16216066 | Fulltext

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

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Cho AE, Guallar V, Berne BJ, and Friesner R

Journal of computational chemistry 26(9):915-31, 2005 Jul 15 - Who cited this? | PubMed ID: 15841474 | Fulltext

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

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Guallar V and Borrelli KW

Proceedings of the National Academy of Sciences of the United States of America 102(11):3954-9, 2005 Mar 15 - Who cited this? | PubMed ID: 15753311 | Fulltext

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

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Friesner RA and Guallar V

Annual review of physical chemistry 56:389-427, 2005 - Who cited this? | PubMed ID: 15796706 | Fulltext

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

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Guallar V and Friesner RA

Journal of the American Chemical Society 126(27):8501-8, 2004 Jul 14 - Who cited this? | PubMed ID: 15238007 | Fulltext

Computational modeling of the catalytic reaction in triosephosphate isomerase.

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Guallar V, Jacobson M, McDermott A, and Friesner RA

Journal of molecular biology 337(1):227-39, 2004 Mar 12 - Who cited this? | PubMed ID: 15001364 | Fulltext

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

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Guallar V, Baik MH, Lippard SJ, and Friesner RA

Proceedings of the National Academy of Sciences of the United States of America 100(12):6998-7002, 2003 Jun 10 - Who cited this? | PubMed ID: 12771375 | Fulltext

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

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Guallar V, Gherman BF, Miller WH, Lippard SJ, and Friesner RA

Journal of the American Chemical Society 124(13):3377-84, 2002 Apr 3 - Who cited this? | PubMed ID: 11916423 | Fulltext

Quantum chemical studies of methane monooxygenase: comparision with P450.

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Guallar V, Gherman BF, Lippard SJ, and Friesner RA

Current opinion in chemical biology 6(2):236-42, 2002 Apr - Who cited this? | PubMed ID: 12039010 | Fulltext

Proton-transfer dynamics in the activation of cytochrome P450eryF.

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Guallar V, Harris DL, Batista VS, and Miller WH

Journal of the American Chemical Society 124(7):1430-7, 2002 Feb 20 - Who cited this? | PubMed ID: 11841312 | Fulltext

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Papers authored by Guallar V

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