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Dr Longzhu Shen

Dr Longzhu Shen

Research Associate

Departments and Institutes


Research Interests

I'm a modeler by training. My Ph.D. work was centered on applying quantum chemistry
to unveil complex chemical reaction mechanisms for a human-made catalyst that mimics the functions
of an important detoxifying enzyme existing across biological phyla, including human beings.
This catalyst can be used to decontaminate chemicals pollutants in the environment. The results from my calculations
advanced our knowledge about the fundamental kinetics on how this catalyst transforms chemicals
from harmful to harmless and such knowledge was valuable in improving the chemical design to
further enhance the catalytic performance. After graduation, I carried on my passion
at chemical design by working as a postdoc researcher at Yale university. During my term
at Yale, I developed a molecular design diagram built upon the combinatorial strength of
quantum chemistry and statistical learning. This diagram realized a two-way prediction between
the chemical and toxicological space, a ground-break innovation in the safer molecule design research.
After that, I came to Cambridge to model pathogen evolution and predict the onset of infectious diseases.
To be more specifically, I'm interested in building mathematical models to analyze the evolution of
influenza and assess the likelihood and potential impact of emerging infectious diseases. With more frequent human
traveling, our continuous expansion into aboriginal territories and biodiversity loss, we are facing
a big uncertainty about the influence of our behavior on the emerging infectious diseases.
Quantifying the key drivers for the emergence of infectious diseases and their linkages to biodiversity,
ecological service functions and economical impacts are highly intriguing to me.

Other Professional Activities

- Session chair for “alternative assessment and denovo design” at the 20th annual Green Chemistry & Engineering Conference 2016
- Chair of the Environmental Group, American Chemical Society (ACS), Pittsburgh Section (2012-2013)
– Organized the environmental seminar series in Spring 2012
– Organized two green chemistry educational outreach programs at Allegheny-Hydepark elementary school and Pittsburgh Science and Technology Academy
– Developed a scientific artwork entitled “What’s CO2 got to do with it”, which was highlighted on the CMU web page.
– Won the 2013 ACS ChemLuminary Award for outstanding sustainability activities

Key Publications

-L. Q. Shen, N. Ji, B. Lu, Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity. ACS. Sustainable. Chem. Eng. 2018, 6, 2055

-L. Q. Shen, S. Kundu, T. J. Collins, and Emile L. Bominaar. Analysis of Hydrogen Atom
Abstraction from Ethylbenzene by an FeVO(TAML) Complex. Inorg. Chem. 2017, 56, 4347.

- L. Q. Shen, F. Melnikov, J. Roethle, A. Gudibanda, R. S. Judson, J. B. Zimmerman,
P. T. Anastas. Coupled Molecular Design Diagrams to Guide Safer Chemical Design with Reduced Likelihood of Perturbing the NRF2-ARE Antioxidant Pathway and Inducing Cytotoxicity. Green. Chem. 2016, 18, 6387.

- L. Q. Shen, R. S. Judson, F. Melnikov, J. Roethle, A. Gudibanda, J. B. Zimmerman, P. T. Anastas. Probabilistic diagram for designing chemicals with reduced potency to incur cytotoxicity. Green. Chem. 2016, 18, 4461.

- L. Q. Shen, E. S. Beach, Y. Xiang, N. Khanina, D. J. Tshudy, C. P. Horwitz, M. E. Bier, and
T. J. Collins. Rapid, Biomimetic Degradation of Sertraline in Water by TAML Catalysts and Hydrogen Peroxide. Environ. Sci. Technol. 2011, 45 , 7882.

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