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The Laboratory for Computational Photochemistry
& Photobiology (LCPP) was created in 2006 on the basis of generous funding
provided from the Department of Chemistry, the Graduate College and the College
of Arts & Sciences at BGSU. The mission of the laboratory is the development
and application of state-of-the-art computational protocols for the simulation
of photophysical and photochemical processes. Ultimately, these methodologies
are used to provide an atomic-level description of the mechanism of light
energy transduction from the single-molecule level to complex molecular systems.
While the lab activity is dominated by the search for the fundamental laws
that control these processes, different technological applications, in the
field of the control of the three-dimensional architecture of molecules of
technological or biological interest is currently investigated. For this
reason LCPP is expected to become a reference for universities and companies
based laboratories interested in the computer-aided design of light-driven
functional materials. This includes the design of molecular devices or biological
molecules (i.e. peptides or proteins) with certain desired optical or photochemical
properties.
Figure 1. The team led by the Director of LCCP, Massimo Olivucci, has recently
designed the first biomimetic light-driven molecular switch (left) mimicking
the behavior of the visual photoreceptor of superior animals (Rhodopsin).
The synthesized molecule reproduces the computed absorption spectra.
Currently the laboratory, equipped with several Unix servers and a 32 processor
cluster based on dual-core Intel Woodcrest CPUs, is developing a research
program focused on the use of quantum-mechanics/molecular-mechanics methods
that allow for the construction of realistic computer models of photoexcited
chemical and biological systems. Most important LCPP aims at the creation
of specific computational tools capable to track the time-evolution of the
system making the lab activity complementary to that of the Ohio Laboratory
of Kinetic and Spectrometry.
Figure 2. The origin of the color of bovine Rhodopsin (right) is being investigated
at the LCPP. Computer simulations of the protein show how the electrostatic
potential acting on the retinal chromophore (left) modulates the absorption
wavelength.
The current research strategy of the laboratory is centered on the idea that
the most efficient and yet modulable photochemical systems know in nature
are biological photoreceptors (i.e. visual and sensory pigments and ion-pumps).
For this reason two parallel research lines are pursued. The first line considers
the investigation of the molecular mechanism making a photoreceptor (a protein)
or its mutants efficient in terms of color tuning (both in absorption and
emission), reaction selectivity, time scale and quantum yield. The second
and parallel research line uses the same computational tools to design novel
synthetic molecules that mimic the behavior of biological photoreceptors
and can be employed as biomimetic molecular devices. For instance, one of
the LCPP target is the development of a library of photoresponsive unnatural
amino-acids to be employed in biological or medical research. This, molecular
design/technologically related activity creates a strong interaction with
the Wright Photoscience Lab. It is also apparent, that, due to its research
and the need for computationally efficient computer programs and hardware,
LCPP constitutes a potential environment for interdisciplinary work involving
the Computer Sciences, Biology and Chemistry Departments on campus and beyond.
A further target of LCPP is to contribute significantly to graduate as well
as post-graduate training of young photochemists, photophysicists and photbiologist
in the State of Ohio, nationwide and internationally. In fact, while nowadays
computational chemistry methods are common tools in the modern chemical or
biochemical laboratories, the methodologies required for a realistic investigations
of electronically excited state species are still unconventional and a specific
training is highly desirable. It is particular important to learn which tools
needs to be used for solving a given problem (i.e. spectroscopic or chemical)
and what are its limitations in applicability and accuracy. For this reason
LCPP is open to visitors and students and is expected to become the site
for regular meetings and learning sessions in this emerging field.
Finally LCPP has a tight international connection with an established laboratory
in the field. In particular, the lab is carrying out bilateral research with
the Laboratory of Computational Chemistry & Photochemistry at the University
of Sienna (Italy). This connection is expected to foster continuous student
and researcher exchanges leading to efficient transfer of knowledge and,
ultimately, a more rapid learning and discovery process.
Recent publications:
For additional information, please contact:
Dr. Massimo Olivucci
419-372-7606
molivuc@bgsu.edu
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