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Hong is
a Research Fellow in the Quantum and Molecular
Dynamics team in the Centre for Computational
Molecular Science.
Professional Qualifications:
• Ph.D.
physical chemistry in
Dalian
Institute
of Chemical Physics, Chinese Academy of Sciences,
1999
Research Projects:
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Quantum mechanical state resolved simulations of
both
unimolecular dissociations
and bimolecular reactions which are important in combustion and atmospheric chemistry
by using the Lanczos representation methods developed in our group.
The algorithms are
designed to solve large scale eigenvalue and
linear systems efficiently, meanwhile with the
lowest storage requirement, which are essential
in quantum mechanical treatment of chemical
reactions in state to state level. Our methods
have been applied to complex forming systems
such as HO2,
H2S
and HOCl for both zero total angular momentum
and high total angular momentum cases.
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Quantum
mechanical simulation of
proton transfer
processes in biological systems such
as in Green Fluorescent Protein (GFP). Based
upon previously mechanistic studies of the
proton transfers in GFP, currently we are
extending our investigations into the excited
state proton transfers using high level ab
initio methods and exact nuclear quantum
dynamics simulations, which will shed light on
the true pictures of the proton transfer
dynamics in GFP.
-
Hydrogen and nanostructure interactions
using quantum mechanical methods, in particular
fluorination effects and partially boron
substitution effects on the hydrogen transport
properties will be investigated. The systems we
are interested in include model five membered
ring and six membered ring, as well as single
wall nanotubes (SWNT). These studies may provide
valuable information for the trap mechanisms of
hydrogen atoms and molecules in such nano-stuctures.
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Computer Simulation of the
Intercalation of Drugs and siRNA into Layered
Double Hydroxides (LDHs)
A combination of molecular modeling and
experiment offers the potential to elaborate
both structural and dynamical details of
organic-inorganic nanostructured materials such
as LDH-sulfonate hybrid system examined
recently. We have performed computational
modelling studies to explore the properties of
functionalized Mg-Al layered double hydroxides,
in particular for drug delivery and gene therapy
applications. Using molecular dynamics
simulations, we study the intercalation of C8H17SO3-
sulfonate, small interfering RNA, and drug
heparin into a Mg:Al 2:1 LDH system, for which
some limited experimental data have recently
been reported. The interlayer structure,
arrangement and orientation of the intercalated
species are examined and contrasted with the
geometry of the isolated systems. Some of these
simulation results will be compared with the
experimental powder X-ray diffraction patterns
and the infrared spectra. These simulations for
LDH-drug and LDH-DNA interactions are of
significance in controlled drug delivery and
gene therapy applications.
Awards:
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S. K. Bhatia (CI), H. Zhang (CI) and X.
S. Zhao
(PI), ARC Discovery Project, 2008-2010,
¡§Quantum-Induced
Kinetic Molecular Sieving of Hydrogen Isotopes
in Nanoporous Materials¡¨,
total value of Aust$ 390,000 (percentage
for Zhang: 33.3%).
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Japan Society for the
Promotion of Science (JSPS) Invitation
Fellowship (long-term) 2006/2007.
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The Special Prize of
1999 President Scholarship in Chinese Academy of
Sciences;
Publications
list:
Click Here
to access the full publication list
Contact Details:
Dr. Hong Zhang
Quantum
and Molecular Dynamic Group Leader
Centre for Computational Molecular Science
Room 229, Australian Institute of Bioengineering and
Nanotechnology
Building #75
The University of Queensland
QLD 4072 Brisbane
Australian
Tel: +61 (0)7-33463976
Fax: +61 (0)7-33463992
email: H.Zhang@uq.edu.au
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