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Jose A. Gascon
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(b.
1972)
Camille and Henry Dreyfus New Faculty Fellow.
Postdoctoral Associate, Yale University, 2002-2006
Ph.D. at Louisiana State University, 1998-2002
Licenciado in Physics, Universidad Nacional de Cordoba,
Argentina, 1991-1996
Gascon's group web page is this
way. |
| Our research
group develops and applies quantum mechanics/molecular
mechanics (QM/MM) hybrid methods to investigate structure-function
relations and biochemical reactivity of biomacromolecules.
The underlying philosophy of our research proposes that
a large number of biological events, having a localized
molecular origin, require quantum detail and are therefore
computable within the framework of Quantum Mechanics.
One aspect of particular interest is the incorporation
of large scale polarization effects in protein electrostatic
potentials. For this we have developed a computational
protocol, Moving-Domain QM/MM, to obtain
a self-consistent polarization of electrostatic properties,
such as atomic charges, dipoles, polarizabilities, etc.
Specifically, the method provides a rigorous and efficient
way to compute electrostatic potentials in biomacromolecules. |
QM/MM methods treat a reduced region
of the protein quantum mechanically (green surface),
and the rest of the protein using molecular mechanics.
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Selected Publications
Computational Studies of the
Primary Photo-Transduction Event in Visual Rhodopsin.
Acc. Chem. Res. Vol
39, 184,2006. J. A. Gascon, E. M. Sproviero, and V. S. Batista.
A self-Consistent Space-Domain Decomposition Method for
QM/MM computations of Protein Electrostatic Potentials.
J. Chem. Theory Comput., Vol 2, 175, 2006. J.
A. Gascon, S. F. S. Leung, E. R. Batista, and V.
S. Batista.
QM/MM study of Energy Storage and molecular rearrangement
due to the Primary Event in Vision. Biophysical Journal.
Vol 87, 2931, 2004 J. A. Gascon and V. S. Batista |
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