Computational Chemistry
Computational chemistry uses mathematical models and computer simulations to study chemical systems and predict molecular behavior. Scientists employ quantum mechanics, molecular dynamics, and statistical methods to investigate reaction mechanisms, molecular structures, and material properties.
Members
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Professor Barecka seeks to provide technically feasible and economically viable solutions for the transition to carbon neutrality.
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Professor Budil’s group is interested in the physical behavior of macromolecules, including both synthetic polymers and biopolymers such as large proteins.
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Professor Chakraborty’s research focus is on the interface of biology, chemistry and physics, using computer-aided structural modeling and simulations of biomolecules.
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Professor Dong develops design strategies for molecules, materials, and processes for advancing renewable energy, biomedicine, and other areas of societal importance.
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Professor Dransfield’s research interests blend computational chemistry with gas-phase kinetics and mechanistic studies, and the use of infrared spectroscopy to identify gas-phase and aerosol species.
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The Lopez group uses quantum mechanical and machine learning techniques to identify next-generation organic materials for applications in renewable energy and photomedicine.
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Research in the Mattos Lab focuses on understanding the rules that govern the recognition, assembly and function of macromolecular complexes.
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Professor Ondrechen’s research spans theoretical and computational chemistry, computational biology, bioinformatics, protein design, and drug discovery.
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In the news
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Research
How a Northeastern scientist is turning carbon dioxide into renewable ethanol
Assistant professor Magda Barecka is designing a chemical reactor that could produce renewable, carbon-neutral ethanol for use in fuels. Her research recently received support from the U.S. Department of Energy. -
Chakraborty awarded with $1.99 Million NIH Grant to Revolutionize glycoprotein Understanding and Biomaterial Design
Chemistry and Chemical Engineering Assistant Professor Srirupa Chakraborty has secured a substantial $1.99 million grant from the National Institutes of Health (NIH) for a breakthrough project aimed at transforming our understanding of mucin related diseases and paving the way for innovative biomaterials. -
Research
Computational chemistry promises to upset traditional methods of chemical synthesis
Sijia Dong, assistant professor in chemistry and chemical biology, has received an NIH MIRA grant, supporting revolutionary protein design strategies for drug synthesis. -
Can we mimic the chemistry of the sun to take carbon dioxide out of the atmosphere?
Steven Lopez’s research searches for a molecule that can create a new material to take carbon dioxide out of the atmosphere. -
Designer enzymes could revolutionize the chemical industry. Two Northeastern labs are teaming up to show how.
Mary Jo Ondrechen and Penny Beuning’s labs are joining forces to better understand how to design enzymes. These enzymes could potentially reduce the energy, heat, acidity, and overall cost of chemical reactions in the chemical industry.