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Department of Chemistry

Laboratory for Computational Photochemistry & Photobiology

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.

biomimetic light-driven molecular switch

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:

  Time Evolutiion

Tracking the Excited State Time Evolution of the
Visual Pigment with Multiconfigurational Quantum Chemistry

  Rhodopsins The Color of Rhodopsins at the ab initio Multiconfigurational
Perturbation Theory Resolution
  PNAS An Artificial Molecular Switch That Mimics the Visual Pigment
and Completes Its Photocycle in Picoseconds

For additional information, please contact:

Dr. Massimo Olivucci

Department of Chemistry, Bowling Green, OH 43403-0001|419-372-2031| Fax: 419-372-9809|Contact Us