Modern computational chemistry approaches have been increasingly used for obtaining molecular understanding of biological systems and the design of novel treatments for a variety of diseases. With the phenomenal advances in computational methods and hardware in the last decade, large systems and long timescale phenomena can be investigated now. However, there are still many scientific disciplines that have not benefited from these advances and ideas waiting to be integrated in the broad set of computational chemistry approaches. Modern computational chemistry and chemical biology approaches are not only relevant for human health but also for the current grand challenges of climate change and alternative energy production.

The long-term research interest of our group is to combine theory, computation, and experiments to develop quantitative models of biological phenomena relevant for health and energy. The answers to the questions raised in the figure would entail development of  platforms for integrating novel evolution-based methods for understanding protein function, elucidating mechanistic insights to regulate plant growth and development in context of global climate change, and understanding complex manipulation of signaling networks in both plants and humans by small molecules.


July 20th, 2017

2017 Summer Undergraduate Research Experiences in Shukla Group.

July 13th, 2017

Meet our group members: Moeen Meigooni, ChBE ’17

July 12th, 2017

Visiting student: Jiming Chen, BS, ChBE, Rice University, 2017

July 12th, 2017

Meet our group members: Faisal Aldukhi, ChBE ’19

July 12th, 2017

Meet our group members: Qihua Chen, MatSE’18, Blue Waters Intern 2017-18

June 28th, 2017

Shriyaa Mittal’s talk at the 2017 CSE Fellows Symposium.

June 28th, 2017

Balaji Selvam’s talk at the 2017 Blue Waters Symposium.

December 7th, 2016

Group Picture time in our lab!
September 25th, 2016

Summer Intern Nikhil Sethia’s (IIT Delhi) Post on his experiences in Shukla Group.

September 25th, 2016

Prof. Shukla’s talk on “Molecular Models of Nitrate Transport in Plants” at Plants in silico Symposium, 2016.

September 25th, 2016

Talk by Graduate Student Alex Moffett at 2016 Blue Waters Symposium at Sunriver Resort, Oregon.

December 21st, 2015

Research Talk by Prof. Shukla (CSE Seminar Series, Fall 2015)

October 22nd, 2015

Teaching kids about protein structure and function at Booker T. Washington STEM Academy

July 20th, 2015

Research talk by Diwakar (Blue Waters Symposium, Jun 2015)

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July 17th, 2015

Plants in silico: a multi-scale modeling platform

July 13th, 2015

Girls’ Adventures in Mathematics, Engineering & Sciences (GAMES) camp, 2015.

May 30th, 2014

Central themes of our research group

March 11th, 2014

Recent paper on the key cellular signaling proteins in Cancer highlighted in several news articles

February 1st, 2014

GPCR activation work highlighted in Nature Methods and Nature Reviews Drug Discovery journals.

January 1st, 2014

Nature Chemistry article highlighted across scientific news blogs.