Computational Chemistry in Biology Faculty

Learn more about this group by contacting Dr. Arthur Roberts ( or Dr. Eva Strauch (

Computational Chemistry in Biology (CCB) encompasses research groups that use computer software to solve problems and generate hypotheses in biology. Computer studies from members in this group can be completely theoretical or can be driven using experimental data. Research may involve calculating the quantum mechanical states of an intermediate to better understand an enzymatic reaction. A member of this group may use molecular dynamics (MD) simulations to investigate biological motion or energy minimization (EM) to determine the lowest energy state of a biomolecule. Faculty in this group may use molecular docking techniques for virtual drug screening or use protein homology modeling to predict a protein structure.

« return to Faculty by Interdisciplinary Groups

Cassera, Maria Belen

Maria Belen Cassera Associate Professor Biochemistry & Molecular Biology Metabolomic approaches applied to drug target selection and validation in human pathogens; discovery and development of new chemotherapeutic interventions. Website

Douglass, Eugene

Eugene Douglass Assistant Professor Pharmaceutical & Biomedical Sciences Multi-drug resistance(MDR) causes most cancer deaths(Nat. Rev. Cancer 2018, 18, 452). We use organic chemistry, cell biology and data-science to overcome MDR. Website

Kennedy, Eileen

Eileen Kennedy Professor Pharmaceutical & Biomedical Sciences Chemical biology, kinase signaling, cancer, signal transduction, drug discovery. Website

Morrison, Richard

Richard Morrison Associate Professor Chemistry Development of synthetic organic methodologies to produce active pharmaceutical ingredients. Microwave-promoted synthesis of bioactive amines. Website

Phillips, Robert

Robert Phillips Professor Chemistry; Biochemistry and Molecular Biology Enzymes involved in amino acid, especially tryptophan, metabolism which may be drug targets for cancer, hypertension and neurodegenerative diseases. Website

Roberts, Arthur

Arthur Roberts Professor Pharmaceutical & Biomedical Sciences; Toxicology Development of high-throughput structural biology tools, biophysical methods, NMR, and computer-aided drug-design to investigate drug-protein interactions and human disease. Website

Rose, John

John Rose Associate Professor Biochemistry & Molecular Biology X-ray structural biology, the mitochondrial inner membrane space transport system, structure based vaccine and therapeutic design, improved/automated methods for synchrotron SAD data collection and structure determination. Website

Schuttler, Heinz-Bernd

Heinz-Bernd Schüttler Professor Bioinformatics Computational biology, functional genomics, kinetics of biochemical reaction networks. Website

Strauch, Eva-Maria

Eva-Maria Strauch Assistant Professor Pharmaceutical and Biomedical Sciences Protein design and engineering, design of anti-virals and immunogens, protein chemistry and re-purposing of viral surface proteins, computational biology Website

Woods, Robert

Robert Woods Professor Biochemistry & Molecular Biology Immunological carbohydrate-protein interactions studied by computational simulation and experimental methods. Website

Xie, Zhong-Ru (Paul)

Zhong-Ru (Paul) Xie Assistant Professor Bioinformatics Computational drug discovery, simulation model, new computational tools for drug design Website

Zhao, Shaying

Shaying Zhao Professor Biochemistry & Molecular Biology; Bioinformatics Cancer genomics; human junk DNA; genomic instability. Website

Zheng, Y. George

Y. George Zheng Professor Georgia Cancer Coalition Distinguished Scholar Pharmaceutical & Biomedical Sciences Drug Development, Chemical Biology, Cancer Disease Mechanism, Epigenetics and Genetics, Histone Modifications, Molecular Biology, Biochemistry, Enzymology, and Biophysics. Website