Mireia Garcia Viloca

"Ramon y Cajal" researcher


Department of Chemistry. Physical Chemistry Unit
and
Institute of Biotechnology and Biomedicine
Universitat Autònoma de Barcelona
Bellaterra 08193
Catalunya. Spain
Tlf: 34-93-581-2814
Fax: 34-93-581-2920
mireia@ibb.uab.es

Publications

23
Mireia Garcia-Viloca and Jiali. Gao.
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method.
Theoretical Chemistry Accounts, 111(2-6):280-286, 2004.

22
Kwangho Nam, Xavier Prat-Resina, Mireia Garcia-Viloca, Lakshmi S. Devi-Kesavan, and Jiali. Gao.
Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase.
Journal of the American Chemical Society, 126(5):1369-1376, 2004.

21
Mireia Garcia-Viloca, Jiali Gao, Martin Karplus, and Donald G. Truhlar.
How enzymes work: Analysis by modern rate theory and computer simulations.
Science (Washington, DC, United States), 303(5655):186-195, 2004.

20
Jiali Gao, Mireia Garcia-Viloca, Tina D. Poulsen, and Yirong. Mo.
Solvent effects, reaction coordinates, and reorganization energies on nucleophilic substitution reactions in aqueous solution.
Advances in Physical Organic Chemistry, 38:161-181, 2003.

19
Mireia Garcia-Viloca, Donald G. Truhlar, and Jiali. Gao.
Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase.
Biochemistry, 42(46):13558-13575, 2003.

18
Tina D. Poulsen, Mireia Garcia-Viloca, Jiali Gao, and Donald G. Truhlar.
Free energy surface, reaction paths, and kinetic isotope effect of short-chain acyl-coa dehydrogenase.
Journal of Physical Chemistry B, 107(35):9567-9578, 2003.

17
L. S. Devi-Kesavan, M. Garcia-Viloca, and J. Gao.
Semiempirical qm/mm potential with simple valence bond (svb) for enzyme reactions. application to the nucleophilic addition reaction in haloalkane dehalogenase.
Theoretical Chemistry Accounts, 109(3):133-139, 2003.

16
Mireia Garcia-Viloca, Donald G. Truhlar, and Jiali. Gao.
Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase.
Journal of Molecular Biology, 327(2):549-560, 2003.

15
Mireia Garcia-Viloca, Cristobal Alhambra, Donald G. Truhlar, and Jiali. Gao.
Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects.
Journal of Computational Chemistry, 24(2):177-190, 2003.

14
Xavier Prat-Resina, Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. a qm/mm study.
Physical Chemistry Chemical Physics, 4(21):5365-5371, 2002.

13
Mireia Garcia-Viloca, Cristobal Alhambra, Donald G. Truhlar, and Jiali. Gao.
Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of mg2+ and h- in xylose isomerase.
Journal of the American Chemical Society, 124(25):7268-7269, 2002.

12
Xavier Prat-Resina, Mireia Garcia-Viloca, Gerald Monard, Angels Gonzalez-Lafont, Jose M. Lluch, Josep Maria Bofill, and Josep Maria. Anglada.
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface.
Theoretical Chemistry Accounts, 107(3):147-153, 2002.

11
Donald G. Truhlar, Jiali Gao, Cristobal Alhambra, Mireia Garcia-Viloca, Jose Corchado, Maria Luz Sanchez, and Jordi. Villa.
The incorporation of quantum effects in enzyme kinetics modeling.
Accounts of Chemical Research, 35(6):341-349, 2002.

10
Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez, Mireia Garcia-Viloca, Jiali Gao, and Donald G. Truhlar.
Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. theory and application to liver alcohol dehydrogenase.
Journal of Physical Chemistry B, 105(45):11326-11340, 2001.

9
Mireia Garcia-Viloca, Cristobal Alhambra, Donald G. Truhlar, and Jiali. Gao.
Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force.
Journal of Chemical Physics, 114(22):9953-9958, 2001.

8
Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
The 1h nmr chemical shift for the hydroxy proton of 4-(dimethylamino)-2'-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature.
Organic Letters, 3(4):589-592, 2001.

7
Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
A qm/mm study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme.
Journal of the American Chemical Society, 123(4):709-721, 2001.

6
Mireia Garcia-Viloca and Peter A. Kollman.
Molecular dynamics simulations can reproduce the subtle differences in nadp and nhdp binding to isocitrate dehydrogenase.
International Journal of Quantum Chemistry, 75(3):231-243, 1999.

5
Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. a qm/mm study.
Journal of the American Chemical Society, 121(39):9198-9207, 1999.

4
Mireia Garcia-Viloca, Ricard Gelabert, Angels Gonzalez-Lafont, Miquel Moreno, and Jose M. Lluch.
Temperature dependence of proton nmr chemical shift as a criterion to identify low-barrier hydrogen bonds.
Journal of the American Chemical Society, 120(39):10203-10209, 1998.

3
Mireia Garcia-Viloca, Ricard Gelabert, Angels Gonzalez-Lafont, Miquel Moreno, and Jose M. Lluch.
Is an extremely low-field proton signal in the nmr spectrum conclusive evidence for a low-barrier hydrogen bond?
Journal of Physical Chemistry A, 101(46):8727-8733, 1997.

2
Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
On pka matching as a requirement to form a low-barrier hydrogen bond. a theoretical study in gas phase.
Journal of Physical Chemistry A, 101(21):3880-3886, 1997.

1
Mireia Garcia-Viloca, Angels Gonzalez-Lafont, and Jose M. Lluch.
Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. comparison with normal hydrogen bonds.
Journal of the American Chemical Society, 119(5):1081-1086, 1997.


Last updated May 2004